CAS No.18462-64-1,5,6-DICHLORO-1-ETHYL-3-SULFOBUTYL-2-(3-(5,6-DICHLORO-1-ETHYL-3-SULFOBUTYL BENZIMIDAZOLINYLIDENE-1-PROPENYL) BENZIMIDAZOLIUM HYDROXIDE, INNER SALT,SODIUM SALT Suppliers

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Basic Information

Molecular Structure:
CAS No.:	18462-64-1
Name:	5,6-DICHLORO-1-ETHYL-3-SULFOBUTYL-2-(3-(5,6-DICHLORO-1-ETHYL-3-SULFOBUTYL BENZIMIDAZOLINYLIDENE-1-PROPENYL) BENZIMIDAZOLIUM HYDROXIDE, INNER SALT,SODIUM SALT

Formula:	C₂₉H₃₃Cl₄N₄O₆S₂^.Na
Molecular Weight:	762.53
Synonyms:	1H-Benzimidazolium,5,6-dichloro-2-[3-[5,6-dichloro-1-ethyl-1,3-dihydro-3-(4-sulfobutyl)-2H-benzimidazol-2-ylidene]-1-propenyl]-1-ethyl-3-(4-sulfobutyl)-,hydroxide, inner salt, sodium salt;1H-Benzimidazolium, 5,6-dichloro-2-[3-[5,6-dichloro-1-ethyl-1,3-dihydro-3-(4-sulfobutyl)-2H-benzimidazol-2-ylidene]-1-propenyl]-1-ethyl-3-(4-sulfobutyl)-,inner salt, sodium salt (9CI);Benzimidazolium,5,6-dichloro-2-[3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)-2-benzimidazolinylidene]propenyl]-1-ethyl-3-(4-sulfobutyl)-,hydroxide, inner salt, sodium salt (8CI);5,5',6,6'-Tetrachloro-1,1'-diethyl-3,3'-bis(4-sulfobutyl)benzimidazolocarbocyaninesodium salt;S 0046;
EINECS:	242-344-6
PSA:	149.83000
LogP:	7.92580

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Specification

The IUPAC name of 5,6-Dichloro-2-[[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]propenyl]-1-ethyl-3-(4-sulfobutyl)benzimidazolium inner salt sodium salt is Sodium4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(4-sulfonatobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate. With the CAS registry number 18462-64-1, it is also named as 1H-Benzimidazolium, 5,6-dichloro-2-(3-(5,6-dichloro-1-ethyl-1,3-dihydro-3-(4-sulfobutyl)-2H-benzimidazol-2-ylidene)-1-propen-1-yl)-1-ethyl-3-(4-sulfobutyl)-, inner salt, sodium salt (1:1). The product's other registry numbers are 76135-96-1 and 898044-73-0. In addition, its molecular formula is C₂₉H₃₃Cl₄N₄O₆S₂^.Na and its molecular weight is 762.53.

The other characteristics of 5,6-Dichloro-2-[[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-2-ylidene]propenyl]-1-ethyl-3-(4-sulfobutyl)benzimidazolium inner salt sodium salt can be summarized as: (1)EINECS: 242-344-6; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 8; (4)Rotatable Bond Count: 12; (5)Exact Mass: 762.046382; (6)MonoIsotopic Mass: 760.049332; (7)Topological Polar Surface Area: 146; (8)Heavy Atom Count: 46; (9)Complexity: 1140.

People can use the following data to convert to the molecule structure.
(1)SMILES:[Na+].[O-]S(=O)(=O)CCCCN1c4cc(Cl)c(Cl)cc4N(/C1=C\C=C\c3[n+](c2cc(Cl)c(Cl)cc2n3CC)CCCCS([O-])(=O)=O)CC
(2)InChI:InChI=1/C29H34Cl4N4O6S2.Na/c1-3-34-24-16-20(30)22(32)18-26(24)36(12-5-7-14-44(38,39)40)28(34)10-9-11-29-35(4-2)25-17-21(31)23(33)19-27(25)37(29)13-6-8-15-45(41,42)43;/h9-11,16-19H,3-8,12-15H2,1-2H3,(H-,38,39,40,41,42,43);/q;+1/p-1
(3)InChIKey:TXMPYASSIDQAKQ-REWHXWOFAF
(4)Std. InChI:InChI=1S/C29H34Cl4N4O6S2.Na/c1-3-34-24-16-20(30)22(32)18-26(24)36(12-5-7-14-44(38,39)40)28(34)10-9-11-29-35(4-2)25-17-21(31)23(33)19-27(25)37(29)13-6-8-15-45(41,42)43;/h9-11,16-19H,3-8,12-15H2,1-2H3,(H-,38,39,40,41,42,43);/q;+1/p-1
(5)Std. InChIKey:TXMPYASSIDQAKQ-UHFFFAOYSA-M