dimethyl-[(2S)-2-oxidanyl-3-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)methyl]phenoxy]propyl]azanium

Systemtic Name: dimethyl-[(2S)-2-oxidanyl-3-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)methyl]phenoxy]propyl]azanium Openeye Name: [(2S)-2-hydroxy-3-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)methyl]phenoxy]propyl]-dimethyl-ammonium CAS Name: [(2S)-2-hydroxy-3-[4-[[4-(2-pyrimidinyl)-1,4-diazepan-1-ium-1-yl]methyl]phenoxy]propyl]-dimethylammonium IUPAC Name: [(2S)-2-hydroxy-3-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-ium-1-yl)methyl]phenoxy]propyl]-dimethylazanium Traditional Name: [(2S)-2-hydroxy-3-[4-[[4-(2-pyrimidyl)-1,4-diazepan-1-ium-1-yl]methyl]phenoxy]propyl]-dimethyl-ammonium Formula: C21H33N5O2+2 MolecularWeight: 387.51902

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CC(COC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C3=NC=CC=N3)O

Isomeric SMILES

C[NH+](C)C[C@@H](COC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C3=NC=CC=N3)O

InChI

InChI=1S/C21H31N5O2/c1-24(2)16-19(27)17-28-20-7-5-18(6-8-20)15-25-11-4-12-26(14-13-25)21-22-9-3-10-23-21/h3,5-10,19,27H,4,11-17H2,1-2H3/p+2/t19-/m0/s1