4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine

C11H16N5+ — CID 89377767

IUPAC4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine
SMILESCn1cc[n+](C)c1/N=N/C1C=CC(N)=CC1
InChIInChI=1S/C11H16N5/c1-15-7-8-16(2)11(15)14-13-10-5-3-9(12)4-6-10/h3-5,7-8,10H,6,12H2,1-2H3/q+1
InChIKeyJUBKPSHPAYZGDD-UHFFFAOYSA-N
MW218.28 g/mol
LogP1.10
Rot. Bonds2

About 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine

4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine (PubChem CID 89377767) has the molecular formula C11H16N5+ and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine
PubChem CID89377767
Molecular FormulaC11H16N5+
Molecular Weight218.28 g/mol
Exact Mass218.14
IUPAC Name4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine
SMILESCn1cc[n+](C)c1/N=N/C1C=CC(N)=CC1
InChIInChI=1S/C11H16N5/c1-15-7-8-16(2)11(15)14-13-10-5-3-9(12)4-6-10/h3-5,7-8,10H,6,12H2,1-2H3/q+1
InChIKeyJUBKPSHPAYZGDD-UHFFFAOYSA-N
XLogP1.10
TPSA59.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
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 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine (CID 89377767) is 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine is Cn1cc[n+](C)c1/N=N/C1C=CC(N)=CC1.
What is the InChIKey of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine?
The InChIKey is JUBKPSHPAYZGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5/c1-15-7-8-16(2)11(15)14-13-10-5-3-9(12)4-6-10/h3-5,7-8,10H,6,12H2,1-2H3/q+1.
What are the key properties of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine?
4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 218.28 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 89377767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).