7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride

C61H76Cl2N11O+3 — CID 160600614

IUPAC7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride
SMILESC.C.C.C.CN(N=Cc1cc[n+](C)cc1)c1ccccc1.C[n+]1ccc(C=Cc2ccc(N)cc2)cc1.C[n+]1ccccc1C=Cc1ccc(N)cc1.Cn1c2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c[n+]1C.[Cl-]
InChIInChI=1S/C15H13ClN4O.C14H16N3.2C14H14N2.4CH4.ClH/c1-19-9-10-3-8-13(21)14(15(10)20(19)2)18-17-12-6-4-11(16)5-7-12;1-16-10-8-13(9-11-16)12-15-17(2)14-6-4-3-5-7-14;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;;;;;/h3-9H,1-2H3;3-12H,1-2H3;2*2-11,15H,1H3;4*1H4;1H/q;+1;;;;;;;/p+2/b18-17+;;;;;;;;
InChIKeySTVOYLQNRZROKH-GYWJLNJGSA-P
MW1050.26 g/mol
LogP9.83
Rot. Bonds9

About 7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride

7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride (PubChem CID 160600614) has the molecular formula C61H76Cl2N11O+3 and a molecular weight of 1050.26 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride.

Molecular Properties

Compound Name7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride
PubChem CID160600614
Molecular FormulaC61H76Cl2N11O+3
Molecular Weight1050.26 g/mol
Exact Mass1048.56
IUPAC Name7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride
SMILESC.C.C.C.CN(N=Cc1cc[n+](C)cc1)c1ccccc1.C[n+]1ccc(C=Cc2ccc(N)cc2)cc1.C[n+]1ccccc1C=Cc1ccc(N)cc1.Cn1c2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c[n+]1C.[Cl-]
InChIInChI=1S/C15H13ClN4O.C14H16N3.2C14H14N2.4CH4.ClH/c1-19-9-10-3-8-13(21)14(15(10)20(19)2)18-17-12-6-4-11(16)5-7-12;1-16-10-8-13(9-11-16)12-15-17(2)14-6-4-3-5-7-14;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;;;;;/h3-9H,1-2H3;3-12H,1-2H3;2*2-11,15H,1H3;4*1H4;1H/q;+1;;;;;;;/p+2/b18-17+;;;;;;;;
InChIKeySTVOYLQNRZROKH-GYWJLNJGSA-P
XLogP9.83
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.26
LogP ≤ 59.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride?
The IUPAC name of 7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride (CID 160600614) is 7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride.
What is the SMILES notation for 7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride?
The canonical SMILES for 7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride is C.C.C.C.CN(N=Cc1cc[n+](C)cc1)c1ccccc1.C[n+]1ccc(C=Cc2ccc(N)cc2)cc1.C[n+]1ccccc1C=Cc1ccc(N)cc1.Cn1c2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c[n+]1C.[Cl-].
What is the InChIKey of 7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride?
The InChIKey is STVOYLQNRZROKH-GYWJLNJGSA-P. The full InChI is InChI=1S/C15H13ClN4O.C14H16N3.2C14H14N2.4CH4.ClH/c1-19-9-10-3-8-13(21)14(15(10)20(19)2)18-17-12-6-4-11(16)5-7-12;1-16-10-8-13(9-11-16)12-15-17(2)14-6-4-3-5-7-14;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;;;;;/h3-9H,1-2H3;3-12H,1-2H3;2*2-11,15H,1H3;4*1H4;1H/q;+1;;;;;;;/p+2/b18-17+;;;;;;;;.
What are the key properties of 7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride?
7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride has a molecular weight of 1050.26 g/mol, XLogP of 9.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)diazenyl]-1,2-dimethylindazol-2-ium-6-ol;methane;N-methyl-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]aniline;4-[2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;chloride is sourced from PubChem (CID 160600614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).