CID 16088101

Base Information

• Chemical Name: CID 16088101
• CAS No.: 162093-39-2
• Molecular Formula: C38H44ClN2Na3O12S4
• Molecular Weight: 953.44
• European Community (EC) Number: 812-535-4
• Mol file: 162093-39-2.mol

Synonyms:162093-39-2;trisodium;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3,3-Dimethyl-2-[2-[2-chloro-3-[2-[1,3-dihydro-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-2H-indol-2-ylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-5-sulfo-1-(4-sulfobutyl)-3H-indolium inner salt trisodium

Chemical Property of CID 16088101

Chemical Property:

• PSA: 268.57000
• LogP: 9.70990
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 11
• Exact Mass: 952.1158701
• Heavy Atom Count: 60
• Complexity: 1940

Purity/Quality:

99% ^*data from raw suppliers

3,3-DIMETHYL-2-[2-[2-CHLORO-3-[2-[1,3-DIHYDRO-3,3-DIMETHYL-5-SULFO-1-(4-SULFOBUTYL)-2H-INDOL-2-YLIDENE]ETHYLIDENE]-1-CYCLOHEXEN-1-YL]ETHENYL]-5-SULFO-1-(4-SULFOBUTYL)-3H-INDOLIUM INNER SALT TRISODIUM SALT 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC3=C(C(=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)CCC3)Cl)CCCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]
• Isomeric SMILES: CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)S(=O)(=O)[O-])(C)C)/CCC3)Cl)CCCCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]

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