N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine

C13H21N6+ — CID 89347504

IUPACN'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine
SMILESCn1cc[n+](C)c1/N=N/C1=CCC(NCCN)C=C1
InChIInChI=1S/C13H21N6/c1-18-9-10-19(2)13(18)17-16-12-5-3-11(4-6-12)15-8-7-14/h3,5-6,9-11,15H,4,7-8,14H2,1-2H3/q+1
InChIKeyKOCOQKDWIJQXDT-UHFFFAOYSA-N
MW261.35 g/mol
LogP0.69
Rot. Bonds5

About N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine

N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine (PubChem CID 89347504) has the molecular formula C13H21N6+ and a molecular weight of 261.35 g/mol. Its IUPAC name is N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine
PubChem CID89347504
Molecular FormulaC13H21N6+
Molecular Weight261.35 g/mol
Exact Mass261.18
IUPAC NameN'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine
SMILESCn1cc[n+](C)c1/N=N/C1=CCC(NCCN)C=C1
InChIInChI=1S/C13H21N6/c1-18-9-10-19(2)13(18)17-16-12-5-3-11(4-6-12)15-8-7-14/h3,5-6,9-11,15H,4,7-8,14H2,1-2H3/q+1
InChIKeyKOCOQKDWIJQXDT-UHFFFAOYSA-N
XLogP0.69
TPSA71.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

4-(imidazol-1-ylmethyl)-2-methyl-1H-pyrrolo[2,3-h]quinoline
CID 136244612
4-imidazol-1-yl-1-methyl-3,6-dihydro-2H-pyridine
CID 10678575
3-(3-imidazol-1-ylpropyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
CID 44428855
3-Fluoro-3-(3-imidazol-1-ylpropyl)cyclohexa-1,5-diene-1,4-diamine
CID 90030980
1-[2-[[[(Z)-5-fluorohex-3-en-2-yl]-methylamino]diazenyl]ethyl]imidazol-2-amine
CID 118890855
1-Fluoro-3-(4-imidazol-1-ylcyclohexa-1,5-dien-1-yl)pentan-2-amine
CID 134316493
N-propyl-1-[(3,4,5-trifluorocyclohexa-1,5-dien-1-yl)methyl]imidazol-4-amine
CID 134525325
1-[(2E)-5-fluoro-2-(2-fluoroprop-2-enylidene)hept-4-enyl]-N-prop-1-en-2-ylimidazol-4-amine
CID 134525386
N-[(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 142002415
(Z)-1-N-(2-fluoro-4-iodocyclohexa-2,4-dien-1-yl)-1-imidazol-1-ylprop-1-ene-1,2-diamine
CID 163791130
{(1-Methylimidazol-2-yl)methylene}-2-aminoethylpyridine
CID 129818007
CID 178338716
CID 178338716

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine?
The IUPAC name of N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine (CID 89347504) is N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine is Cn1cc[n+](C)c1/N=N/C1=CCC(NCCN)C=C1.
What is the InChIKey of N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine?
The InChIKey is KOCOQKDWIJQXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N6/c1-18-9-10-19(2)13(18)17-16-12-5-3-11(4-6-12)15-8-7-14/h3,5-6,9-11,15H,4,7-8,14H2,1-2H3/q+1.
What are the key properties of N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine?
N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine has a molecular weight of 261.35 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine is sourced from PubChem (CID 89347504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).