methyl 4-[(2,4-dichlorophenyl)methyl]-N-pyridin-3-yl-1,4-diazepan-4-ium-1-carboximidothioate

Systemtic Name: methyl 4-[(2,4-dichlorophenyl)methyl]-N-pyridin-3-yl-1,4-diazepan-4-ium-1-carboximidothioate Openeye Name: methyl 4-[(2,4-dichlorophenyl)methyl]-N-(3-pyridyl)-1,4-diazepan-4-ium-1-carboximidothioate CAS Name: 4-[(2,4-dichlorophenyl)methyl]-N-(3-pyridinyl)-1,4-diazepan-4-ium-1-carboximidothioic acid methyl ester IUPAC Name: methyl 4-[(2,4-dichlorophenyl)methyl]-N-pyridin-3-yl-1,4-diazepan-4-ium-1-carboximidothioate Traditional Name: 4-(2,4-dichlorobenzyl)-N-(3-pyridyl)-1,4-diazepan-4-ium-1-carboximidothioic acid methyl ester Formula: C19H23Cl2N4S+ MolecularWeight: 410.38372

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Descriptors Computed from Structure

Canonical SMILES:

CSC(=NC1=CN=CC=C1)N2CCC[NH+](CC2)CC3=C(C=C(C=C3)Cl)Cl

Isomeric SMILES

CSC(=NC1=CN=CC=C1)N2CCC[NH+](CC2)CC3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C19H22Cl2N4S/c1-26-19(23-17-4-2-7-22-13-17)25-9-3-8-24(10-11-25)14-15-5-6-16(20)12-18(15)21/h2,4-7,12-13H,3,8-11,14H2,1H3/p+1