(2,6-ditert-butyl-4-methyl-cyclohexyl) 5-azanyl-2-(4-chlorophenyl)-6-ethanoyl-pyrrolo[1,2-a]pyrimidin-5-ium-3-carboxylate

Systemtic Name: (2,6-ditert-butyl-4-methyl-cyclohexyl) 5-azanyl-2-(4-chlorophenyl)-6-ethanoyl-pyrrolo[1,2-a]pyrimidin-5-ium-3-carboxylate Openeye Name: (2,6-ditert-butyl-4-methyl-cyclohexyl) 6-acetyl-5-amino-2-(4-chlorophenyl)pyrrolo[1,2-a]pyrimidin-5-ium-3-carboxylate CAS Name: 6-acetyl-5-amino-2-(4-chlorophenyl)-3-pyrrolo[1,2-a]pyrimidin-5-iumcarboxylic acid (2,6-ditert-butyl-4-methylcyclohexyl) ester IUPAC Name: (2,6-ditert-butyl-4-methylcyclohexyl) 6-acetyl-5-amino-2-(4-chlorophenyl)pyrrolo[1,2-a]pyrimidin-5-ium-3-carboxylate Traditional Name: 6-acetyl-5-amino-2-(4-chlorophenyl)pyrrolo[1,2-a]pyrimidin-5-ium-3-carboxylic acid (2,6-ditert-butyl-4-methyl-cyclohexyl) ester Formula: C31H41ClN3O3+ MolecularWeight: 539.12854

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(C(C1)C(C)(C)C)OC(=O)C2=C[N+]3(C(=CC=C3N=C2C4=CC=C(C=C4)Cl)C(=O)C)N)C(C)(C)C

Isomeric SMILES

CC1CC(C(C(C1)C(C)(C)C)OC(=O)C2=C[N+]3(C(=CC=C3N=C2C4=CC=C(C=C4)Cl)C(=O)C)N)C(C)(C)C

InChI

InChI=1S/C31H41ClN3O3/c1-18-15-23(30(3,4)5)28(24(16-18)31(6,7)8)38-29(37)22-17-35(33)25(19(2)36)13-14-26(35)34-27(22)20-9-11-21(32)12-10-20/h9-14,17-18,23-24,28H,15-16,33H2,1-8H3/q+1