4-[3-[2-[5-(diethylamino)thiophen-2-yl]-8-methyl-3-oxidanyl-4-oxidanylidene-chromen-6-yl]oxypropyl-dodecyl-methyl-azaniumyl]butane-1-sulfonate

Systemtic Name: 4-[3-[2-[5-(diethylamino)thiophen-2-yl]-8-methyl-3-oxidanyl-4-oxidanylidene-chromen-6-yl]oxypropyl-dodecyl-methyl-azaniumyl]butane-1-sulfonate Openeye Name: 4-[3-[2-[5-(diethylamino)-2-thienyl]-3-hydroxy-8-methyl-4-oxo-chromen-6-yl]oxypropyl-dodecyl-methyl-ammonio]butane-1-sulfonate CAS Name: 4-[3-[[2-[5-(diethylamino)-2-thiophenyl]-3-hydroxy-8-methyl-4-oxo-1-benzopyran-6-yl]oxy]propyl-dodecyl-methylammonio]-1-butanesulfonate IUPAC Name: 4-[3-[2-[5-(diethylamino)thiophen-2-yl]-3-hydroxy-8-methyl-4-oxochromen-6-yl]oxypropyl-dodecyl-methylazaniumyl]butane-1-sulfonate Traditional Name: 4-[3-[2-[5-(diethylamino)-2-thienyl]-3-hydroxy-4-keto-8-methyl-chromen-6-yl]oxypropyl-lauryl-methyl-ammonio]butane-1-sulfonate Formula: C38H60N2O7S2 MolecularWeight: 721.0222

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC[N+](C)(CCCCS(=O)(=O)[O-])CCCOC1=CC(=C2C(=C1)C(=O)C(=C(O2)C3=CC=C(S3)N(CC)CC)O)C

Isomeric SMILES

CCCCCCCCCCCC[N+](C)(CCCCS(=O)(=O)[O-])CCCOC1=CC(=C2C(=C1)C(=O)C(=C(O2)C3=CC=C(S3)N(CC)CC)O)C

InChI

InChI=1S/C38H60N2O7S2/c1-6-9-10-11-12-13-14-15-16-17-23-40(5,24-18-19-27-49(43,44)45)25-20-26-46-31-28-30(4)37-32(29-31)35(41)36(42)38(47-37)33-21-22-34(48-33)39(7-2)8-3/h21-22,28-29H,6-20,23-27H2,1-5H3,(H-,42,43,44,45)