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

Systemtic Name: [6-[methyl(thiophen-3-ylmethyl)amino]pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Openeye Name: [6-[methyl(3-thienylmethyl)amino]pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone CAS Name: [6-[methyl(3-thiophenylmethyl)amino]-3-pyridin-1-iumyl]-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]methanone IUPAC Name: [6-[methyl(thiophen-3-ylmethyl)amino]pyridin-1-ium-3-yl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone Traditional Name: [6-[methyl(3-thenyl)amino]pyridin-1-ium-3-yl]-[4-(2-pyrimidyl)-1,4-diazepan-1-yl]methanone Formula: C21H25N6OS+ MolecularWeight: 409.5278

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CSC=C1)C2=[NH+]C=C(C=C2)C(=O)N3CCCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CN(CC1=CSC=C1)C2=[NH+]C=C(C=C2)C(=O)N3CCCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C21H24N6OS/c1-25(15-17-6-13-29-16-17)19-5-4-18(14-24-19)20(28)26-9-3-10-27(12-11-26)21-22-7-2-8-23-21/h2,4-8,13-14,16H,3,9-12,15H2,1H3/p+1