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

Systemtic Name: (2,6-ditert-butyl-4-methyl-cyclohexyl) 5-azanyl-2-(4-chlorophenyl)pyrrolo[1,2-a]pyrimidin-5-ium-3-carboxylate Openeye Name: (2,6-ditert-butyl-4-methyl-cyclohexyl) 5-amino-2-(4-chlorophenyl)pyrrolo[1,2-a]pyrimidin-5-ium-3-carboxylate CAS Name: 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) 5-amino-2-(4-chlorophenyl)pyrrolo[1,2-a]pyrimidin-5-ium-3-carboxylate Traditional Name: 5-amino-2-(4-chlorophenyl)pyrrolo[1,2-a]pyrimidin-5-ium-3-carboxylic acid (2,6-ditert-butyl-4-methyl-cyclohexyl) ester Formula: C29H39ClN3O2+ MolecularWeight: 497.09186

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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)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)N)C(C)(C)C

InChI

InChI=1S/C29H39ClN3O2/c1-18-15-22(28(2,3)4)26(23(16-18)29(5,6)7)35-27(34)21-17-33(31)14-8-9-24(33)32-25(21)19-10-12-20(30)13-11-19/h8-14,17-18,22-23,26H,15-16,31H2,1-7H3/q+1