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

Systemtic Name: [6-[(phenylmethyl)amino]pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Openeye Name: [6-(benzylamino)pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone CAS Name: [6-[(phenylmethyl)amino]-3-pyridin-1-iumyl]-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methanone IUPAC Name: [6-(benzylamino)pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Traditional Name: [6-(benzylamino)pyridin-1-ium-3-yl]-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]methanone Formula: C22H25N6O+ MolecularWeight: 389.4735

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=C[NH+]=C(C=C2)NCC3=CC=CC=C3)C4=NC=CC=N4

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=C[NH+]=C(C=C2)NCC3=CC=CC=C3)C4=NC=CC=N4

InChI

InChI=1S/C22H24N6O/c29-21(27-12-5-13-28(15-14-27)22-23-10-4-11-24-22)19-8-9-20(26-17-19)25-16-18-6-2-1-3-7-18/h1-4,6-11,17H,5,12-16H2,(H,25,26)/p+1