N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate

C29H30N6O4S — CID 173112369

IUPACN,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate
SMILESCN(C)c1ccc(/N=N/c2ccc(C=NN=C(c3ccccc3)c3cc[n+](C)cc3)cc2)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C28H27N6.CH4O4S/c1-33(2)27-15-13-26(14-16-27)31-30-25-11-9-22(10-12-25)21-29-32-28(23-7-5-4-6-8-23)24-17-19-34(3)20-18-24;1-5-6(2,3)4/h4-21H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyQOIYVNJNCONWEJ-UHFFFAOYSA-M
MW558.66 g/mol
LogP4.96
Rot. Bonds8

About N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate

N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate (PubChem CID 173112369) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate.

Molecular Properties

Compound NameN,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate
PubChem CID173112369
Molecular FormulaC29H30N6O4S
Molecular Weight558.66 g/mol
Exact Mass558.20
IUPAC NameN,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate
SMILESCN(C)c1ccc(/N=N/c2ccc(C=NN=C(c3ccccc3)c3cc[n+](C)cc3)cc2)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C28H27N6.CH4O4S/c1-33(2)27-15-13-26(14-16-27)31-30-25-11-9-22(10-12-25)21-29-32-28(23-7-5-4-6-8-23)24-17-19-34(3)20-18-24;1-5-6(2,3)4/h4-21H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyQOIYVNJNCONWEJ-UHFFFAOYSA-M
XLogP4.96
TPSA122.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', '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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Related Compounds

2-[4-[(E)-[bis[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]pyridin-1-ium-1-yl]ethanol bromide
CID 87673373
4-[(benzhydrylidenehydrazinylidene)methyl]benzoic acid
CID 2495897
N-[(4-fluorophenyl)methylideneamino]-1,1-diphenylmethanimine
CID 4618251
methyl 4-[[4-[(E)-(benzhydrylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6902718
4-[[4-[(E)-[bis(4-nitrophenyl)methylidenehydrazinylidene]methyl]phenyl]diazenyl]-N-ethyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]aniline bromide
CID 87580529
4-[[(4-chlorophenyl)-phenylmethylidene]amino]-N,N-dimethylaniline
CID 56850221
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol
CID 139082913
2-[(Z)-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]phenol
CID 135478785
sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 174736147
2-[[4-(N-methylanilino)phenyl]methylideneamino]guanidine
CID 168590998
N,N-dimethyl-4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]iminomethyl]aniline
CID 5161686

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate?
The IUPAC name of N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate (CID 173112369) is N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate.
What is the SMILES notation for N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate?
The canonical SMILES for N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate is CN(C)c1ccc(/N=N/c2ccc(C=NN=C(c3ccccc3)c3cc[n+](C)cc3)cc2)cc1.COS(=O)(=O)[O-].
What is the InChIKey of N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate?
The InChIKey is QOIYVNJNCONWEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27N6.CH4O4S/c1-33(2)27-15-13-26(14-16-27)31-30-25-11-9-22(10-12-25)21-29-32-28(23-7-5-4-6-8-23)24-17-19-34(3)20-18-24;1-5-6(2,3)4/h4-21H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate?
N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate has a molecular weight of 558.66 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[4-[[[(1-methylpyridin-1-ium-4-yl)-phenylmethylidene]hydrazinylidene]methyl]phenyl]diazenyl]aniline;methyl sulfate is sourced from PubChem (CID 173112369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).