3-[dodecyl-methyl-[2-oxidanylidene-2-[[3-oxidanyl-4-oxidanylidene-2-(5-piperidin-1-ylthiophen-2-yl)chromen-7-yl]amino]ethyl]azaniumyl]propane-1-sulfonate

Systemtic Name: 3-[dodecyl-methyl-[2-oxidanylidene-2-[[3-oxidanyl-4-oxidanylidene-2-(5-piperidin-1-ylthiophen-2-yl)chromen-7-yl]amino]ethyl]azaniumyl]propane-1-sulfonate Openeye Name: 3-[dodecyl-[2-[[3-hydroxy-4-oxo-2-[5-(1-piperidyl)-2-thienyl]chromen-7-yl]amino]-2-oxo-ethyl]-methyl-ammonio]propane-1-sulfonate CAS Name: 3-[dodecyl-[2-[[3-hydroxy-4-oxo-2-[5-(1-piperidinyl)-2-thiophenyl]-1-benzopyran-7-yl]amino]-2-oxoethyl]-methylammonio]-1-propanesulfonate IUPAC Name: 3-[dodecyl-[2-[[3-hydroxy-4-oxo-2-(5-piperidin-1-ylthiophen-2-yl)chromen-7-yl]amino]-2-oxoethyl]-methylazaniumyl]propane-1-sulfonate Traditional Name: 3-[[2-[[3-hydroxy-4-keto-2-(5-piperidino-2-thienyl)chromen-7-yl]amino]-2-keto-ethyl]-lauryl-methyl-ammonio]propane-1-sulfonate Formula: C36H53N3O7S2 MolecularWeight: 703.95192

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC[N+](C)(CCCS(=O)(=O)[O-])CC(=O)NC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=C(S3)N4CCCCC4)O

Isomeric SMILES

CCCCCCCCCCCC[N+](C)(CCCS(=O)(=O)[O-])CC(=O)NC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC=C(S3)N4CCCCC4)O

InChI

InChI=1S/C36H53N3O7S2/c1-3-4-5-6-7-8-9-10-11-15-23-39(2,24-16-25-48(43,44)45)27-32(40)37-28-17-18-29-30(26-28)46-36(35(42)34(29)41)31-19-20-33(47-31)38-21-13-12-14-22-38/h17-20,26H,3-16,21-25,27H2,1-2H3,(H2-,37,40,41,42,43,44,45)