2-(3,4-dimethoxyphenyl)ethyl-methyl-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]azanium

Systemtic Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]azanium Openeye Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-3-piperidyl]ammonium CAS Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(3S)-1-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-3-piperidinyl]ammonium IUPAC Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(3S)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]azanium Traditional Name: homoveratryl-methyl-[(3S)-1-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]-3-piperidyl]ammonium Formula: C25H34N5O2+ MolecularWeight: 436.56976

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CCC1=CC(=C(C=C1)OC)OC)C2CCCN(C2)CC3=CC=CN3C4=NC=CC=N4

Isomeric SMILES

C[NH+](CCC1=CC(=C(C=C1)OC)OC)[C@H]2CCCN(C2)CC3=CC=CN3C4=NC=CC=N4

InChI

InChI=1S/C25H33N5O2/c1-28(16-11-20-9-10-23(31-2)24(17-20)32-3)21-7-4-14-29(18-21)19-22-8-5-15-30(22)25-26-12-6-13-27-25/h5-6,8-10,12-13,15,17,21H,4,7,11,14,16,18-19H2,1-3H3/p+1/t21-/m0/s1