N-(1,3-benzodioxol-5-yl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(1,3-benzodioxol-5-yl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Openeye Name: N-(1,3-benzodioxol-5-yl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide CAS Name: N-(1,3-benzodioxol-5-yl)-4-(5-nitro-2-pyridin-1-iumyl)-1,4-diazepane-1-carbothioamide IUPAC Name: N-(1,3-benzodioxol-5-yl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Traditional Name: N-(1,3-benzodioxol-5-yl)-4-(5-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Formula: C18H20N5O4S+ MolecularWeight: 402.4475

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=CC3=C(C=C2)OCO3)C4=[NH+]C=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=CC3=C(C=C2)OCO3)C4=[NH+]C=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C18H19N5O4S/c24-23(25)14-3-5-17(19-11-14)21-6-1-7-22(9-8-21)18(28)20-13-2-4-15-16(10-13)27-12-26-15/h2-5,10-11H,1,6-9,12H2,(H,20,28)/p+1