[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methanone

Systemtic Name: [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methanone Openeye Name: [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-[(3S)-1-pyrimidin-2-yl-3-piperidyl]methanone CAS Name: [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-[(3S)-1-(2-pyrimidinyl)-3-piperidinyl]methanone IUPAC Name: [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methanone Traditional Name: (4-p-anisyl-1,4-diazepan-4-ium-1-yl)-[(3S)-1-(2-pyrimidyl)-3-piperidyl]methanone Formula: C23H32N5O2+ MolecularWeight: 410.53248

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)C3CCCN(C3)C4=NC=CC=N4

Isomeric SMILES

COC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C(=O)[C@H]3CCCN(C3)C4=NC=CC=N4

InChI

InChI=1S/C23H31N5O2/c1-30-21-8-6-19(7-9-21)17-26-12-4-14-27(16-15-26)22(29)20-5-2-13-28(18-20)23-24-10-3-11-25-23/h3,6-11,20H,2,4-5,12-18H2,1H3/p+1/t20-/m0/s1