3-(1-azanylpyridin-1-ium-3-yl)-4-(2,4-dichlorophenyl)-3-oxidanyl-butan-2-one; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 3-(1-azanylpyridin-1-ium-3-yl)-4-(2,4-dichlorophenyl)-3-oxidanyl-butan-2-one; 2,4,6-trimethylbenzenesulfonate Openeye Name: 3-(1-aminopyridin-1-ium-3-yl)-4-(2,4-dichlorophenyl)-3-hydroxy-butan-2-one; 2,4,6-trimethylbenzenesulfonate CAS Name: 3-(1-amino-3-pyridin-1-iumyl)-4-(2,4-dichlorophenyl)-3-hydroxy-2-butanone; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 3-(1-aminopyridin-1-ium-3-yl)-4-(2,4-dichlorophenyl)-3-hydroxybutan-2-one; 2,4,6-trimethylbenzenesulfonate Traditional Name: 3-(1-aminopyridin-1-ium-3-yl)-4-(2,4-dichlorophenyl)-3-hydroxy-butan-2-one; 2,4,6-trimethylbesylate Formula: C24H26Cl2N2O5S MolecularWeight: 525.44464

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.CC(=O)C(CC1=C(C=C(C=C1)Cl)Cl)(C2=C[N+](=CC=C2)N)O

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.CC(=O)C(CC1=C(C=C(C=C1)Cl)Cl)(C2=C[N+](=CC=C2)N)O

InChI

InChI=1S/C15H15Cl2N2O2.C9H12O3S/c1-10(20)15(21,12-3-2-6-19(18)9-12)8-11-4-5-13(16)7-14(11)17;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h2-7,9,21H,8,18H2,1H3;4-5H,1-3H3,(H,10,11,12)/q+1;/p-1