1-(3,5-ditert-butyl-4-oxidanyl-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

Systemtic Name: 1-(3,5-ditert-butyl-4-oxidanyl-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Openeye Name: 1-(3,5-ditert-butyl-4-hydroxy-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate CAS Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate IUPAC Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate Traditional Name: 1-(3,5-ditert-butyl-4-hydroxy-phenyl)-2,3,4,9-tetrahydro-1H-$b-carbolin-2-ium-3-carboxylate Formula: C26H32N2O3 MolecularWeight: 420.54388

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2C3=C(CC([NH2+]2)C(=O)[O-])C4=CC=CC=C4N3

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2C3=C(CC([NH2+]2)C(=O)[O-])C4=CC=CC=C4N3

InChI

InChI=1S/C26H32N2O3/c1-25(2,3)17-11-14(12-18(23(17)29)26(4,5)6)21-22-16(13-20(28-21)24(30)31)15-9-7-8-10-19(15)27-22/h7-12,20-21,27-29H,13H2,1-6H3,(H,30,31)