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

Systemtic Name: (4-pyrimidin-2-yl-1,4-diazepan-1-yl)-[6-[[(3S)-thiolan-3-yl]amino]pyridin-1-ium-3-yl]methanone Openeye Name: (4-pyrimidin-2-yl-1,4-diazepan-1-yl)-[6-[[(3S)-tetrahydrothiophen-3-yl]amino]pyridin-1-ium-3-yl]methanone CAS Name: [4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-[6-[[(3S)-3-thiolanyl]amino]-3-pyridin-1-iumyl]methanone IUPAC Name: (4-pyrimidin-2-yl-1,4-diazepan-1-yl)-[6-[[(3S)-thiolan-3-yl]amino]pyridin-1-ium-3-yl]methanone Traditional Name: [4-(2-pyrimidyl)-1,4-diazepan-1-yl]-[6-[[(3S)-tetrahydrothiophen-3-yl]amino]pyridin-1-ium-3-yl]methanone Formula: C19H25N6OS+ MolecularWeight: 385.5064

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=C[NH+]=C(C=C2)NC3CCSC3)C4=NC=CC=N4

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=C[NH+]=C(C=C2)N[C@H]3CCSC3)C4=NC=CC=N4

InChI

InChI=1S/C19H24N6OS/c26-18(15-3-4-17(22-13-15)23-16-5-12-27-14-16)24-8-2-9-25(11-10-24)19-20-6-1-7-21-19/h1,3-4,6-7,13,16H,2,5,8-12,14H2,(H,22,23)/p+1/t16-/m0/s1