2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride

C13H18ClN5 — CID 87243351

IUPAC2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride
SMILESCN(C)c1ccccc1/N=N/c1n(C)cc[n+]1C.[Cl-]
InChIInChI=1S/C13H18N5.ClH/c1-16(2)12-8-6-5-7-11(12)14-15-13-17(3)9-10-18(13)4;/h5-10H,1-4H3;1H/q+1;/p-1
InChIKeyOAOKKONCKCWERN-UHFFFAOYSA-M
MW279.78 g/mol
LogP-0.67
Rot. Bonds3

About 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride

2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride (PubChem CID 87243351) has the molecular formula C13H18ClN5 and a molecular weight of 279.78 g/mol. Its IUPAC name is 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride.

Molecular Properties

Compound Name2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride
PubChem CID87243351
Molecular FormulaC13H18ClN5
Molecular Weight279.78 g/mol
Exact Mass279.13
IUPAC Name2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride
SMILESCN(C)c1ccccc1/N=N/c1n(C)cc[n+]1C.[Cl-]
InChIInChI=1S/C13H18N5.ClH/c1-16(2)12-8-6-5-7-11(12)14-15-13-17(3)9-10-18(13)4;/h5-10H,1-4H3;1H/q+1;/p-1
InChIKeyOAOKKONCKCWERN-UHFFFAOYSA-M
XLogP-0.67
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.78
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride?
The IUPAC name of 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride (CID 87243351) is 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride.
What is the SMILES notation for 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride?
The canonical SMILES for 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride is CN(C)c1ccccc1/N=N/c1n(C)cc[n+]1C.[Cl-].
What is the InChIKey of 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride?
The InChIKey is OAOKKONCKCWERN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18N5.ClH/c1-16(2)12-8-6-5-7-11(12)14-15-13-17(3)9-10-18(13)4;/h5-10H,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride?
2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride has a molecular weight of 279.78 g/mol, XLogP of -0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride is sourced from PubChem (CID 87243351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).