4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane

C14H17ClN4O — CID 159170536

IUPAC4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane
SMILESC.CN(C)c1ccc(/N=N/c2ccc(Cl)c[n+]2[O-])cc1
InChIInChI=1S/C13H13ClN4O.CH4/c1-17(2)12-6-4-11(5-7-12)15-16-13-8-3-10(14)9-18(13)19;/h3-9H,1-2H3;1H4/b16-15+;
InChIKeyKLQAOSSXGCFSKM-GEEYTBSJSA-N
MW292.77 g/mol
LogP4.09
Rot. Bonds3

About 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane

4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane (PubChem CID 159170536) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane.

Molecular Properties

Compound Name4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane
PubChem CID159170536
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane
SMILESC.CN(C)c1ccc(/N=N/c2ccc(Cl)c[n+]2[O-])cc1
InChIInChI=1S/C13H13ClN4O.CH4/c1-17(2)12-6-4-11(5-7-12)15-16-13-8-3-10(14)9-18(13)19;/h3-9H,1-2H3;1H4/b16-15+;
InChIKeyKLQAOSSXGCFSKM-GEEYTBSJSA-N
XLogP4.09
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-diethylaniline
CID 18720661
4-[(4-chlorophenyl)diazenyl]-N,N-dimethylaniline
CID 17226
4-[(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)diazenyl]-N,N-dimethylaniline
CID 23806
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
4-[(4-iodophenyl)diazenyl]-N,N-dimethylaniline
CID 577894
chloromethane;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 143053640
4-[[4-[(2-chloro-4-methylphenyl)diazenyl]phenyl]diazenyl]-N,N-dimethylaniline
CID 90129084
(NE)-N-[1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethylidene]hydroxylamine
CID 135538380
N,N-dimethyl-4-[(4-methylsulfanylphenyl)diazenyl]aniline
CID 145427736
4-[(2-methoxyphenyl)diazenyl]-N,N-dimethylaniline
CID 18161
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate
CID 18548168
4-[(4-dimethoxysilylphenyl)diazenyl]-N,N-dimethylaniline
CID 159881311

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane?
The IUPAC name of 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane (CID 159170536) is 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane.
What is the SMILES notation for 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane?
The canonical SMILES for 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane is C.CN(C)c1ccc(/N=N/c2ccc(Cl)c[n+]2[O-])cc1.
What is the InChIKey of 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane?
The InChIKey is KLQAOSSXGCFSKM-GEEYTBSJSA-N. The full InChI is InChI=1S/C13H13ClN4O.CH4/c1-17(2)12-6-4-11(5-7-12)15-16-13-8-3-10(14)9-18(13)19;/h3-9H,1-2H3;1H4/b16-15+;.
What are the key properties of 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane?
4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane has a molecular weight of 292.77 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-oxidopyridin-1-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane is sourced from PubChem (CID 159170536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).