2-(1-adamantyl)ethyl-[(4R)-1-[(4-methoxycarbonylphenyl)methyl]-7-oxidanylidene-azepan-4-yl]-methyl-azanium

Systemtic Name: 2-(1-adamantyl)ethyl-[(4R)-1-[(4-methoxycarbonylphenyl)methyl]-7-oxidanylidene-azepan-4-yl]-methyl-azanium Openeye Name: 2-(1-adamantyl)ethyl-[(4R)-1-[(4-methoxycarbonylphenyl)methyl]-7-oxo-azepan-4-yl]-methyl-ammonium CAS Name: 2-(1-adamantyl)ethyl-[(4R)-1-[(4-methoxycarbonylphenyl)methyl]-7-oxo-4-azepanyl]-methylammonium IUPAC Name: 2-(1-adamantyl)ethyl-[(4R)-1-[(4-methoxycarbonylphenyl)methyl]-7-oxoazepan-4-yl]-methylazanium Traditional Name: 2-(1-adamantyl)ethyl-[(4R)-1-(4-carbomethoxybenzyl)-7-keto-azepan-4-yl]-methyl-ammonium Formula: C28H41N2O3+ MolecularWeight: 453.63674

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CCC12CC3CC(C1)CC(C3)C2)C4CCC(=O)N(CC4)CC5=CC=C(C=C5)C(=O)OC

Isomeric SMILES

C[NH+](CCC12CC3CC(C1)CC(C3)C2)[C@@H]4CCC(=O)N(CC4)CC5=CC=C(C=C5)C(=O)OC

InChI

InChI=1S/C28H40N2O3/c1-29(12-10-28-16-21-13-22(17-28)15-23(14-21)18-28)25-7-8-26(31)30(11-9-25)19-20-3-5-24(6-4-20)27(32)33-2/h3-6,21-23,25H,7-19H2,1-2H3/p+1/t21?,22?,23?,25-,28?/m1/s1