sodium 6-[1,1,2-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-8-yl]oxyhexanoate

Systemtic Name: sodium 6-[1,1,2-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-8-yl]oxyhexanoate Openeye Name: sodium 6-[1,1,2-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-8-yl]oxyhexanoate CAS Name: sodium 6-[[1,1,2-trimethyl-3-(4-sulfonatobutyl)-8-benzo[e]indol-3-iumyl]oxy]hexanoate IUPAC Name: sodium 6-[1,1,2-trimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-8-yl]oxyhexanoate Traditional Name: sodium 6-[1,1,2-trimethyl-3-(4-sulfonatobutyl)benz[e]indol-3-ium-8-yl]oxyhexanoate Formula: C25H32NNaO6S MolecularWeight: 497.57945

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(C1(C)C)C3=C(C=CC(=C3)OCCCCCC(=O)[O-])C=C2)CCCCS(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC1=[N+](C2=C(C1(C)C)C3=C(C=CC(=C3)OCCCCCC(=O)[O-])C=C2)CCCCS(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C25H33NO6S.Na/c1-18-25(2,3)24-21-17-20(32-15-7-4-5-9-23(27)28)12-10-19(21)11-13-22(24)26(18)14-6-8-16-33(29,30)31;/h10-13,17H,4-9,14-16H2,1-3H3,(H-,27,28,29,30,31);/q;+1/p-1