4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride

C120H143Cl4N23O22S4 — CID 160699325

IUPAC4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride
SMILESCC(=O)[O-].CC(=O)[O-].CN(N=Cc1cc[n+](C)cc1)c1ccc(Cl)cc1.CN(N=Cc1cccc[n+]1C)c1ccc(Cl)cc1.CN(N=Cc1cccc[n+]1C)c1ccccc1.COc1ccc(/N=N/c2n(C)cc[n+]2C)cc1.COc1ccc(N(C)N=Cc2cc[n+](C)cc2)cc1.CS(=O)(=O)O[O-].CS(=O)(=O)O[O-].CS(=O)(=O)O[O-].CS(=O)(=O)O[O-].C[n+]1ccc(C=Cc2ccc(N)cc2)cc1.C[n+]1ccccc1C=Cc1ccc(N)cc1.C[n+]1ccccc1C=NN1CCc2ccccc21.[Cl-].[Cl-]
InChIInChI=1S/C15H18N3O.C15H16N3.2C14H15ClN3.C14H16N3.2C14H14N2.C12H15N4O.2C2H4O2.4CH4O4S.2ClH/c1-17-10-8-13(9-11-17)12-16-18(2)14-4-6-15(19-3)7-5-14;1-17-10-5-4-7-14(17)12-16-18-11-9-13-6-2-3-8-15(13)18;1-17-9-7-12(8-10-17)11-16-18(2)14-5-3-13(15)4-6-14;1-17-10-4-3-5-14(17)11-16-18(2)13-8-6-12(15)7-9-13;1-16-11-7-6-10-14(16)12-15-17(2)13-8-4-3-5-9-13;1-16-10-8-13(9-11-16)3-2-12-4-6-14(15)7-5-12;1-16-11-3-2-4-14(16)10-7-12-5-8-13(15)9-6-12;1-15-8-9-16(2)12(15)14-13-10-4-6-11(17-3)7-5-10;2*1-2(3)4;4*1-6(3,4)5-2;;/h4-12H,1-3H3;2-8,10,12H,9,11H2,1H3;2*3-11H,1-2H3;3-12H,1-2H3;2*2-11,15H,1H3;4-9H,1-3H3;2*1H3,(H,3,4);4*2H,1H3;2*1H/q5*+1;;;+1;;;;;;;;/p-6
InChIKeyWVWRBRDJIBOIFA-UHFFFAOYSA-H
MW2529.68 g/mol
LogP2.42
Rot. Bonds26

About 4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride

4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride (PubChem CID 160699325) has the molecular formula C120H143Cl4N23O22S4 and a molecular weight of 2529.68 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride
PubChem CID160699325
Molecular FormulaC120H143Cl4N23O22S4
Molecular Weight2529.68 g/mol
Exact Mass2525.84
IUPAC Name4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride
SMILESCC(=O)[O-].CC(=O)[O-].CN(N=Cc1cc[n+](C)cc1)c1ccc(Cl)cc1.CN(N=Cc1cccc[n+]1C)c1ccc(Cl)cc1.CN(N=Cc1cccc[n+]1C)c1ccccc1.COc1ccc(/N=N/c2n(C)cc[n+]2C)cc1.COc1ccc(N(C)N=Cc2cc[n+](C)cc2)cc1.CS(=O)(=O)O[O-].CS(=O)(=O)O[O-].CS(=O)(=O)O[O-].CS(=O)(=O)O[O-].C[n+]1ccc(C=Cc2ccc(N)cc2)cc1.C[n+]1ccccc1C=Cc1ccc(N)cc1.C[n+]1ccccc1C=NN1CCc2ccccc21.[Cl-].[Cl-]
InChIInChI=1S/C15H18N3O.C15H16N3.2C14H15ClN3.C14H16N3.2C14H14N2.C12H15N4O.2C2H4O2.4CH4O4S.2ClH/c1-17-10-8-13(9-11-17)12-16-18(2)14-4-6-15(19-3)7-5-14;1-17-10-5-4-7-14(17)12-16-18-11-9-13-6-2-3-8-15(13)18;1-17-9-7-12(8-10-17)11-16-18(2)14-5-3-13(15)4-6-14;1-17-10-4-3-5-14(17)11-16-18(2)13-8-6-12(15)7-9-13;1-16-11-7-6-10-14(16)12-15-17(2)13-8-4-3-5-9-13;1-16-10-8-13(9-11-16)3-2-12-4-6-14(15)7-5-12;1-16-11-3-2-4-14(16)10-7-12-5-8-13(15)9-6-12;1-15-8-9-16(2)12(15)14-13-10-4-6-11(17-3)7-5-10;2*1-2(3)4;4*1-6(3,4)5-2;;/h4-12H,1-3H3;2-8,10,12H,9,11H2,1H3;2*3-11H,1-2H3;3-12H,1-2H3;2*2-11,15H,1H3;4-9H,1-3H3;2*1H3,(H,3,4);4*2H,1H3;2*1H/q5*+1;;;+1;;;;;;;;/p-6
InChIKeyWVWRBRDJIBOIFA-UHFFFAOYSA-H
XLogP2.42
TPSA555.17 Ų
H-Bond Donors2
H-Bond Acceptors37
Rotatable Bonds26
Heavy Atoms173
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002529.68
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride?
The IUPAC name of 4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride (CID 160699325) is 4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride.
What is the SMILES notation for 4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride?
The canonical SMILES for 4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride is CC(=O)[O-].CC(=O)[O-].CN(N=Cc1cc[n+](C)cc1)c1ccc(Cl)cc1.CN(N=Cc1cccc[n+]1C)c1ccc(Cl)cc1.CN(N=Cc1cccc[n+]1C)c1ccccc1.COc1ccc(/N=N/c2n(C)cc[n+]2C)cc1.COc1ccc(N(C)N=Cc2cc[n+](C)cc2)cc1.CS(=O)(=O)O[O-].CS(=O)(=O)O[O-].CS(=O)(=O)O[O-].CS(=O)(=O)O[O-].C[n+]1ccc(C=Cc2ccc(N)cc2)cc1.C[n+]1ccccc1C=Cc1ccc(N)cc1.C[n+]1ccccc1C=NN1CCc2ccccc21.[Cl-].[Cl-].
What is the InChIKey of 4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride?
The InChIKey is WVWRBRDJIBOIFA-UHFFFAOYSA-H. The full InChI is InChI=1S/C15H18N3O.C15H16N3.2C14H15ClN3.C14H16N3.2C14H14N2.C12H15N4O.2C2H4O2.4CH4O4S.2ClH/c1-17-10-8-13(9-11-17)12-16-18(2)14-4-6-15(19-3)7-5-14;1-17-10-5-4-7-14(17)12-16-18-11-9-13-6-2-3-8-15(13)18;1-17-9-7-12(8-10-17)11-16-18(2)14-5-3-13(15)4-6-14;1-17-10-4-3-5-14(17)11-16-18(2)13-8-6-12(15)7-9-13;1-16-11-7-6-10-14(16)12-15-17(2)13-8-4-3-5-9-13;1-16-10-8-13(9-11-16)3-2-12-4-6-14(15)7-5-12;1-16-11-3-2-4-14(16)10-7-12-5-8-13(15)9-6-12;1-15-8-9-16(2)12(15)14-13-10-4-6-11(17-3)7-5-10;2*1-2(3)4;4*1-6(3,4)5-2;;/h4-12H,1-3H3;2-8,10,12H,9,11H2,1H3;2*3-11H,1-2H3;3-12H,1-2H3;2*2-11,15H,1H3;4-9H,1-3H3;2*1H3,(H,3,4);4*2H,1H3;2*1H/q5*+1;;;+1;;;;;;;;/p-6.
What are the key properties of 4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride?
4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride has a molecular weight of 2529.68 g/mol, XLogP of 2.42, 26 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-chloro-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-(2,3-dihydroindol-1-yl)-1-(1-methylpyridin-1-ium-2-yl)methanimine;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene;methanesulfonoperoxoate;4-methoxy-N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;N-methyl-N-[(1-methylpyridin-1-ium-2-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;diacetate;dichloride is sourced from PubChem (CID 160699325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).