1-phenethyl-N-[[1-(2,4,6-trimethylphenyl)pyrrol-2-yl]methyl]piperidin-1-ium-4-amine

Systemtic Name: 1-phenethyl-N-[[1-(2,4,6-trimethylphenyl)pyrrol-2-yl]methyl]piperidin-1-ium-4-amine Openeye Name: 1-phenethyl-N-[[1-(2,4,6-trimethylphenyl)pyrrol-2-yl]methyl]piperidin-1-ium-4-amine CAS Name: 1-phenethyl-N-[[1-(2,4,6-trimethylphenyl)-2-pyrrolyl]methyl]-4-piperidin-1-iumamine IUPAC Name: 1-phenethyl-N-[[1-(2,4,6-trimethylphenyl)pyrrol-2-yl]methyl]piperidin-1-ium-4-amine Traditional Name: (1-mesitylpyrrol-2-yl)methyl-(1-phenethylpiperidin-1-ium-4-yl)amine Formula: C27H36N3+ MolecularWeight: 402.59484

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)N2C=CC=C2CNC3CC[NH+](CC3)CCC4=CC=CC=C4)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)N2C=CC=C2CNC3CC[NH+](CC3)CCC4=CC=CC=C4)C

InChI

InChI=1S/C27H35N3/c1-21-18-22(2)27(23(3)19-21)30-14-7-10-26(30)20-28-25-12-16-29(17-13-25)15-11-24-8-5-4-6-9-24/h4-10,14,18-19,25,28H,11-13,15-17,20H2,1-3H3/p+1