[3-[(2R)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-methyl-(pyrimidin-4-ylmethyl)azanium

Systemtic Name: [3-[(2R)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-methyl-(pyrimidin-4-ylmethyl)azanium Openeye Name: [3-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]phenyl]methyl-methyl-(pyrimidin-4-ylmethyl)ammonium CAS Name: [3-[(2R)-3-(1-azepan-1-iumyl)-2-hydroxypropoxy]phenyl]methyl-methyl-(4-pyrimidinylmethyl)ammonium IUPAC Name: [3-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxypropoxy]phenyl]methyl-methyl-(pyrimidin-4-ylmethyl)azanium Traditional Name: [3-[(2R)-3-(azepan-1-ium-1-yl)-2-hydroxy-propoxy]benzyl]-methyl-(4-pyrimidylmethyl)ammonium Formula: C22H34N4O2+2 MolecularWeight: 386.53096

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CC1=CC(=CC=C1)OCC(C[NH+]2CCCCCC2)O)CC3=NC=NC=C3

Isomeric SMILES

C[NH+](CC1=CC(=CC=C1)OC[C@@H](C[NH+]2CCCCCC2)O)CC3=NC=NC=C3

InChI

InChI=1S/C22H32N4O2/c1-25(15-20-9-10-23-18-24-20)14-19-7-6-8-22(13-19)28-17-21(27)16-26-11-4-2-3-5-12-26/h6-10,13,18,21,27H,2-5,11-12,14-17H2,1H3/p+2/t21-/m1/s1