1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium

C12H17N2+ — CID 102449908

IUPAC1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium
SMILESC[n+]1ccn(CCCC2=CC=CC2)c1
InChIInChI=1S/C12H17N2/c1-13-9-10-14(11-13)8-4-7-12-5-2-3-6-12/h2-3,5,9-11H,4,6-8H2,1H3/q+1
InChIKeyXASMDHLHSDUKQZ-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.98
Rot. Bonds4

About 1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium

1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium (PubChem CID 102449908) has the molecular formula C12H17N2+ and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium
PubChem CID102449908
Molecular FormulaC12H17N2+
Molecular Weight189.28 g/mol
Exact Mass189.14
IUPAC Name1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium
SMILESC[n+]1ccn(CCCC2=CC=CC2)c1
InChIInChI=1S/C12H17N2/c1-13-9-10-14(11-13)8-4-7-12-5-2-3-6-12/h2-3,5,9-11H,4,6-8H2,1H3/q+1
InChIKeyXASMDHLHSDUKQZ-UHFFFAOYSA-N
XLogP1.98
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium?
The IUPAC name of 1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium (CID 102449908) is 1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium is C[n+]1ccn(CCCC2=CC=CC2)c1.
What is the InChIKey of 1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium?
The InChIKey is XASMDHLHSDUKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2/c1-13-9-10-14(11-13)8-4-7-12-5-2-3-6-12/h2-3,5,9-11H,4,6-8H2,1H3/q+1.
What are the key properties of 1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium?
1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium has a molecular weight of 189.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 102449908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).