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

C12H18N5+ — CID 126565596

IUPAC4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine
SMILESCC1C=C(N)C=CC1/N=N/c1n(C)cc[n+]1C
InChIInChI=1S/C12H18N5/c1-9-8-10(13)4-5-11(9)14-15-12-16(2)6-7-17(12)3/h4-9,11H,13H2,1-3H3/q+1
InChIKeyCICACMMRNIBENT-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.35
Rot. Bonds2

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

4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine (PubChem CID 126565596) has the molecular formula C12H18N5+ and a molecular weight of 232.31 g/mol. Its IUPAC name is 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine
PubChem CID126565596
Molecular FormulaC12H18N5+
Molecular Weight232.31 g/mol
Exact Mass232.16
IUPAC Name4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine
SMILESCC1C=C(N)C=CC1/N=N/c1n(C)cc[n+]1C
InChIInChI=1S/C12H18N5/c1-9-8-10(13)4-5-11(9)14-15-12-16(2)6-7-17(12)3/h4-9,11H,13H2,1-3H3/q+1
InChIKeyCICACMMRNIBENT-UHFFFAOYSA-N
XLogP1.35
TPSA59.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.35
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]-3-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine (CID 126565596) is 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine is CC1C=C(N)C=CC1/N=N/c1n(C)cc[n+]1C.
What is the InChIKey of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is CICACMMRNIBENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N5/c1-9-8-10(13)4-5-11(9)14-15-12-16(2)6-7-17(12)3/h4-9,11H,13H2,1-3H3/q+1.
What are the key properties of 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine?
4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 232.31 g/mol, XLogP of 1.35, 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]-3-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 126565596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).