4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline

C19H27N4+ — CID 122626333

IUPAC4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline
SMILESCCCC[n+]1cccc(/N=N/c2ccc(N(C)CC)cc2C)c1
InChIInChI=1S/C19H27N4/c1-5-7-12-23-13-8-9-17(15-23)20-21-19-11-10-18(14-16(19)3)22(4)6-2/h8-11,13-15H,5-7,12H2,1-4H3/q+1/b21-20+
InChIKeyRHYJXEHRCYTJRW-QZQOTICOSA-N
MW311.45 g/mol
LogP4.95
Rot. Bonds7

About 4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline

4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline (PubChem CID 122626333) has the molecular formula C19H27N4+ and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline.

Molecular Properties

Compound Name4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline
PubChem CID122626333
Molecular FormulaC19H27N4+
Molecular Weight311.45 g/mol
Exact Mass311.22
IUPAC Name4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline
SMILESCCCC[n+]1cccc(/N=N/c2ccc(N(C)CC)cc2C)c1
InChIInChI=1S/C19H27N4/c1-5-7-12-23-13-8-9-17(15-23)20-21-19-11-10-18(14-16(19)3)22(4)6-2/h8-11,13-15H,5-7,12H2,1-4H3/q+1/b21-20+
InChIKeyRHYJXEHRCYTJRW-QZQOTICOSA-N
XLogP4.95
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1-ethylpyridin-1-ium-3-yl)diazenyl]-N,N,3-trimethylaniline
CID 18720653
sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate
CID 23688964
N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline
CID 59000102
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-N,3-dimethylaniline
CID 154532686
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]-N-ethyl-N-ethynyl-3-methylaniline
CID 88577819
N-ethyl-N-methyl-4-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]aniline
CID 118284525
N-benzyl-4-[(3-ethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N,3-dimethylaniline
CID 59207781
1-butyl-3-ethylpyridin-1-ium
CID 66672600
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
4-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]diazenyl]-N,N-diethyl-3-methylaniline
CID 59180987

Frequently Asked Questions

What is the IUPAC name of 4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline?
The IUPAC name of 4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline (CID 122626333) is 4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline.
What is the SMILES notation for 4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline?
The canonical SMILES for 4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline is CCCC[n+]1cccc(/N=N/c2ccc(N(C)CC)cc2C)c1.
What is the InChIKey of 4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline?
The InChIKey is RHYJXEHRCYTJRW-QZQOTICOSA-N. The full InChI is InChI=1S/C19H27N4/c1-5-7-12-23-13-8-9-17(15-23)20-21-19-11-10-18(14-16(19)3)22(4)6-2/h8-11,13-15H,5-7,12H2,1-4H3/q+1/b21-20+.
What are the key properties of 4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline?
4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline has a molecular weight of 311.45 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-butylpyridin-1-ium-3-yl)diazenyl]-N-ethyl-N,3-dimethylaniline is sourced from PubChem (CID 122626333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).