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

Systemtic Name: 4-[[2-[4-(diethylamino)phenyl]-3-oxidanyl-4-oxidanylidene-chromen-6-yl]methyl-dodecyl-methyl-azaniumyl]butane-1-sulfonate Openeye Name: 4-[[2-[4-(diethylamino)phenyl]-3-hydroxy-4-oxo-chromen-6-yl]methyl-dodecyl-methyl-ammonio]butane-1-sulfonate CAS Name: 4-[[2-[4-(diethylamino)phenyl]-3-hydroxy-4-oxo-1-benzopyran-6-yl]methyl-dodecyl-methylammonio]-1-butanesulfonate IUPAC Name: 4-[[2-[4-(diethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dodecyl-methylazaniumyl]butane-1-sulfonate Traditional Name: 4-[[2-[4-(diethylamino)phenyl]-3-hydroxy-4-keto-chromen-6-yl]methyl-lauryl-methyl-ammonio]butane-1-sulfonate Formula: C37H56N2O6S MolecularWeight: 656.91534

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC[N+](C)(CCCCS(=O)(=O)[O-])CC1=CC2=C(C=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)N(CC)CC

Isomeric SMILES

CCCCCCCCCCCC[N+](C)(CCCCS(=O)(=O)[O-])CC1=CC2=C(C=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)N(CC)CC

InChI

InChI=1S/C37H56N2O6S/c1-5-8-9-10-11-12-13-14-15-16-25-39(4,26-17-18-27-46(42,43)44)29-30-19-24-34-33(28-30)35(40)36(41)37(45-34)31-20-22-32(23-21-31)38(6-2)7-3/h19-24,28H,5-18,25-27,29H2,1-4H3,(H-,41,42,43,44)