1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one

C15H20N5O+ — CID 157440046

IUPAC1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(N)c(/N=N/c2n(C)cc[n+]2C)c1
InChIInChI=1S/C15H19N5O/c1-4-12(21)9-11-5-6-13(16)14(10-11)17-18-15-19(2)7-8-20(15)3/h5-8,10,16H,4,9H2,1-3H3/p+1
InChIKeyCHGRLLQCADZKID-UHFFFAOYSA-O
MW286.36 g/mol
LogP2.37
Rot. Bonds5

About 1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one

1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one (PubChem CID 157440046) has the molecular formula C15H20N5O+ and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one.

Molecular Properties

Compound Name1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one
PubChem CID157440046
Molecular FormulaC15H20N5O+
Molecular Weight286.36 g/mol
Exact Mass286.17
IUPAC Name1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(N)c(/N=N/c2n(C)cc[n+]2C)c1
InChIInChI=1S/C15H19N5O/c1-4-12(21)9-11-5-6-13(16)14(10-11)17-18-15-19(2)7-8-20(15)3/h5-8,10,16H,4,9H2,1-3H3/p+1
InChIKeyCHGRLLQCADZKID-UHFFFAOYSA-O
XLogP2.37
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1,3-dimethylimidazol-1-ium-2-yl)-(2-fluorophenyl)diazene;methyl hydrogen sulfate
CID 157237411
2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride
CID 157479592
(2,4-difluorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;methyl sulfate
CID 157382665
2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine
CID 20741728
(1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide
CID 87739139
1-[4-(4-ethylphenyl)phenyl]butan-2-one
CID 142075756
1-(3-methoxy-4-propan-2-ylphenyl)butan-2-one
CID 10513136
(4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate
CID 159321955
3-[N-(2-cyanoethyl)-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propanenitrile
CID 22957477
1-(3-bromo-4-hydroxyphenyl)butan-2-one
CID 118284985
N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline
CID 58992134
3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
CID 59146689

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one?
The IUPAC name of 1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one (CID 157440046) is 1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one.
What is the SMILES notation for 1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one?
The canonical SMILES for 1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one is CCC(=O)Cc1ccc(N)c(/N=N/c2n(C)cc[n+]2C)c1.
What is the InChIKey of 1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one?
The InChIKey is CHGRLLQCADZKID-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N5O/c1-4-12(21)9-11-5-6-13(16)14(10-11)17-18-15-19(2)7-8-20(15)3/h5-8,10,16H,4,9H2,1-3H3/p+1.
What are the key properties of 1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one?
1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one has a molecular weight of 286.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butan-2-one is sourced from PubChem (CID 157440046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).