[6-(azocan-1-yl)pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone

Systemtic Name: [6-(azocan-1-yl)pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Openeye Name: [6-(azocan-1-yl)pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone CAS Name: [6-(1-azocanyl)-3-pyridin-1-iumyl]-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methanone IUPAC Name: [6-(azocan-1-yl)pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Traditional Name: [6-(azocan-1-yl)pyridin-1-ium-3-yl]-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]methanone Formula: C22H31N6O+ MolecularWeight: 395.52114

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CCC1)C2=[NH+]C=C(C=C2)C(=O)N3CCCN(CC3)C4=NC=CC=N4

Isomeric SMILES

C1CCCN(CCC1)C2=[NH+]C=C(C=C2)C(=O)N3CCCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C22H30N6O/c29-21(27-14-7-15-28(17-16-27)22-23-10-6-11-24-22)19-8-9-20(25-18-19)26-12-4-2-1-3-5-13-26/h6,8-11,18H,1-5,7,12-17H2/p+1