CAS No.61813-86-3,SOLVENT BROWN 20 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	61813-86-3
Name:	SOLVENT BROWN 20

Formula:	C₈₆H₈₆N₁₆O₁₄S₄
Molecular Weight:	1695.96
Synonyms:	7-[(2Z)-2-{3-[(E)-(6,8-Disulfonaphthalen-2-yl)diazenyl]-4-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene}hydrazinyl]naphthalene-1,3-disulfonic acid - 1,2-bis(2-methylphenyl)guanidine (1:4);7,7'-[(4,6-Dihydroxy-1,3-phenylene)bis(2,1-diazenediyl)]bis-1,3-naphthalenedisulfonic acid N,N'-Bis(2-methylphenyl)guanidine;Solvent Brown 20;
EINECS:	276-477-6
PSA:	529.05000
LogP:	23.86790

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Specification

The C.I. Solvent Brown 20, with the CAS registry number 61813-86-3, is also known as 7,7'-[(4,6-Dihydroxy-1,3-phenylene)bis(2,1-diazenediyl)]bis-1,3-naphthalenedisulfonic acid N,N'-Bis(2-methylphenyl)guanidine. Its EINECS number is 276-477-6. This chemical's molecular formula is C₈₆H₈₆N₁₆O₁₄S₄ and molecular weight is 1695.96. What's more, its IUPAC name is 1,2-bis(2-methylphenyl)guanidine;7-[(2Z)-2-[3-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]naphthalene-1,3-disulfonic acide.

Physical properties of C.I. Solvent Brown 20 are: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 18; (4)#H bond donors: 6; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 273.62 Å².

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N.CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N.CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N.CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N.C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)NN=C3C=C(C(=CC3=O)O)N=NC4=CC5=C(C=C(C=C5C=C4)S(=O)(=O)O)S(=O)(=O)O
(2)Isomeric SMILES: CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N.CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N.CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N.CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N.C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)N/N=C\3/C=C(C(=CC3=O)O)N=NC4=CC5=C(C=C(C=C5C=C4)S(=O)(=O)O)S(=O)(=O)O
(3)InChI: InChI=1S/C26H18N4O14S4.4C15H17N3/c31-23-12-24(32)22(30-28-16-4-2-14-6-18(46(36,37)38)10-26(20(14)8-16)48(42,43)44)11-21(23)29-27-15-3-1-13-5-17(45(33,34)35)9-25(19(13)7-15)47(39,40)41;4*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h1-12,27,32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);4*3-10H,1-2H3,(H3,16,17,18)/b29-21-,30-28?;;;;
(4)InChIKey: PLKXMQMVOCUHTA-AKLWUSDOSA-N