1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium

C10H13N2+ — CID 15397539

IUPAC1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium
SMILESC[n+]1ccn(CC2C=CC=C2)c1
InChIInChI=1S/C10H13N2/c1-11-6-7-12(9-11)8-10-4-2-3-5-10/h2-7,9-10H,8H2,1H3/q+1
InChIKeyJRKRVLIMVJQWCZ-UHFFFAOYSA-N
MW161.23 g/mol
LogP1.05
Rot. Bonds2

About 1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium

1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium (PubChem CID 15397539) has the molecular formula C10H13N2+ and a molecular weight of 161.23 g/mol. Its IUPAC name is 1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium
PubChem CID15397539
Molecular FormulaC10H13N2+
Molecular Weight161.23 g/mol
Exact Mass161.11
IUPAC Name1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium
SMILESC[n+]1ccn(CC2C=CC=C2)c1
InChIInChI=1S/C10H13N2/c1-11-6-7-12(9-11)8-10-4-2-3-5-10/h2-7,9-10H,8H2,1H3/q+1
InChIKeyJRKRVLIMVJQWCZ-UHFFFAOYSA-N
XLogP1.05
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Subsituted 1H-imidazole, 10
CID 20148469
1-Subsituted 1H-imidazole, 7
CID 20148470
1-Subsituted 1H-imidazole, 13
CID 23466933
1-Subsituted 1H-imidazole, 14
CID 25116047
N-(dimethylallyl)imidazole
CID 57339814
1-Subsituted 1H-imidazole, 12
CID 57339815
4-imidazol-1-yl-1-methyl-3,6-dihydro-2H-pyridine
CID 10678575
1-Isobutyl-2-methylimidazole~
CID 22055170
1-(3-Imidazol-1-ylpropyl)-2,6-dimethylpyridine-4-thione
CID 2998454
1-methyl-3-[(1E,5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenyl]imidazol-1-ium bromide
CID 44429842
1-Allyl-3-methylimidazolium
CID 11229455
1,3-Diisobutylimidazolium Bromide
CID 12982421

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium?
The IUPAC name of 1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium (CID 15397539) is 1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium is C[n+]1ccn(CC2C=CC=C2)c1.
What is the InChIKey of 1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium?
The InChIKey is JRKRVLIMVJQWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N2/c1-11-6-7-12(9-11)8-10-4-2-3-5-10/h2-7,9-10H,8H2,1H3/q+1.
What are the key properties of 1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium?
1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium has a molecular weight of 161.23 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenta-2,4-dien-1-ylmethyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 15397539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).