2-[3-[(4-azanyl-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-nitrobenzoate dichloride

Systemtic Name: 2-[3-[(4-azanyl-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-nitrobenzoate dichloride Openeye Name: 2-[3-[(4-amino-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl 4-nitrobenzoate dichloride CAS Name: 4-nitrobenzoic acid 2-[3-[(4-amino-2-methyl-5-pyrimidin-1-iumyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethyl ester dichloride IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-nitrobenzoate dichloride Traditional Name: 4-nitrobenzoic acid 2-[3-[(4-amino-2-methyl-pyrimidin-1-ium-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethyl ester dichloride Formula: C19H21Cl2N5O4S MolecularWeight: 486.37214

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOC(=O)C3=CC=C(C=C3)[N+](=O)[O-].[Cl-].[Cl-]

Isomeric SMILES

CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOC(=O)C3=CC=C(C=C3)[N+](=O)[O-].[Cl-].[Cl-]

InChI

InChI=1S/C19H20N5O4S.2ClH/c1-12-17(29-11-23(12)10-15-9-21-13(2)22-18(15)20)7-8-28-19(25)14-3-5-16(6-4-14)24(26)27;;/h3-6,9,11H,7-8,10H2,1-2H3,(H2,20,21,22);2*1H/q+1;;/p-1