2-methyl-1-oxidanylidene-11-(phenylmethyl)-3,4,5,6-tetrahydroazocino[3,4-b]indole-8-sulfonic acid

Systemtic Name: 2-methyl-1-oxidanylidene-11-(phenylmethyl)-3,4,5,6-tetrahydroazocino[3,4-b]indole-8-sulfonic acid Openeye Name: 11-benzyl-2-methyl-1-oxo-3,4,5,6-tetrahydroazocino[3,4-b]indole-8-sulfonic acid CAS Name: 2-methyl-1-oxo-11-(phenylmethyl)-3,4,5,6-tetrahydroazocino[3,4-b]indole-8-sulfonic acid IUPAC Name: 11-benzyl-2-methyl-1-oxo-3,4,5,6-tetrahydroazocino[3,4-b]indole-8-sulfonic acid Traditional Name: 11-benzyl-1-keto-2-methyl-3,4,5,6-tetrahydroazocin[3,4-b]indole-8-sulfonic acid Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCCCC2=C(C1=O)N(C3=C2C=C(C=C3)S(=O)(=O)O)CC4=CC=CC=C4

Isomeric SMILES

CN1CCCCC2=C(C1=O)N(C3=C2C=C(C=C3)S(=O)(=O)O)CC4=CC=CC=C4

InChI

InChI=1S/C21H22N2O4S/c1-22-12-6-5-9-17-18-13-16(28(25,26)27)10-11-19(18)23(20(17)21(22)24)14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12,14H2,1H3,(H,25,26,27)