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Name |
2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-2-phenyl-1,3-pentadien-1-yl]-3-methylbenzothiazolium perchlorate |
EINECS | N/A |
CAS No. | 14664-56-3 | Density | N/A |
PSA | 110.45000 | LogP | 6.82050 |
Solubility | N/A | Melting Point |
N/A |
Formula | C30H29ClN2O4S | Boiling Point | N/A |
Molecular Weight | 549.08 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3H-Indolium, 1,3,3-trimethyl-2-[5-(3-methyl-2-benzothiazolinylidene)-4-phenyl-1,3-pentadienyl]-, perchlorate (8CI); |
The systematic name of 2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-2-phenyl-1,3-pentadien-1-yl]-3-methylbenzothiazolium perchlorate is (2E)-3-methyl-2-[(2Z,4E)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole perchlorate. With the CAS registry number 14664-56-3, it is also named as 3H-Indolium, 1,3,3-trimethyl-2-[5-(3-methyl-2-benzothiazolinylidene)-4-phenyl-1,3-pentadienyl]-, perchlorate (8CI). In addition, its molecular formula is C30H29ClN2O4S and its molecular weight is 549.08.
The other characteristics of 2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-2-phenyl-1,3-pentadien-1-yl]-3-methylbenzothiazolium perchlorate can be summarized as: (1)Nominal mass: 548; (2)Average mass: 549.0803; (3)Monoisotopic mass: 548.153655; (4)H bond acceptors: 6; (5)H bond donors: 1; (6)Freely Rotating Bonds: 4; (7)Polar Surface Area: 105.82 Å2.
People can use the following data to convert to the molecule structure.
(1)SMILES:CC1(c2ccccc2[N+](=C1C=CC=C(C=C3N(c4ccccc4S3)C)c5ccccc5)C)C.[O-]Cl(=O)(=O)=O
(2)InChI:InChI=1/C30H29N2S.ClHO4/c1-30(2)24-16-8-9-17-25(24)31(3)28(30)20-12-15-23(22-13-6-5-7-14-22)21-29-32(4)26-18-10-11-19-27(26)33-29;2-1(3,4)5/h5-21H,1-4H3;(H,2,3,4,5)/q+1;/p-1
(3)InChIKey:NFTWRVZIJSDSQU-REWHXWOFAL
(4)Std. InChI:InChI=1S/C30H29N2S.ClHO4/c1-30(2)24-16-8-9-17-25(24)31(3)28(30)20-12-15-23(22-13-6-5-7-14-22)21-29-32(4)26-18-10-11-19-27(26)33-29;2-1(3,4)5/h5-21H,1-4H3;(H,2,3,4,5)/q+1;/p-1
(5)Std. InChIKey:NFTWRVZIJSDSQU-UHFFFAOYSA-M