1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium

C13H17N2+ — CID 177416313

IUPAC1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium
SMILESCCCCn1cc[n+](CC2=C=CC=C2)c1
InChIInChI=1S/C13H17N2/c1-2-3-8-14-9-10-15(12-14)11-13-6-4-5-7-13/h4-6,9-10,12H,2-3,8,11H2,1H3/q+1
InChIKeyKDRDZYGIOFNQKQ-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.23
Rot. Bonds5

About 1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium

1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium (PubChem CID 177416313) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium
PubChem CID177416313
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium
SMILESCCCCn1cc[n+](CC2=C=CC=C2)c1
InChIInChI=1S/C13H17N2/c1-2-3-8-14-9-10-15(12-14)11-13-6-4-5-7-13/h4-6,9-10,12H,2-3,8,11H2,1H3/q+1
InChIKeyKDRDZYGIOFNQKQ-UHFFFAOYSA-N
XLogP2.23
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium
CID 102468298
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole
CID 66560142
1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate
CID 139239498
1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide
CID 56595585
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
1-propyl-3-undecylimidazol-1-ium
CID 87807956

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium?
The IUPAC name of 1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium (CID 177416313) is 1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium.
What is the SMILES notation for 1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium?
The canonical SMILES for 1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium is CCCCn1cc[n+](CC2=C=CC=C2)c1.
What is the InChIKey of 1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium?
The InChIKey is KDRDZYGIOFNQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2/c1-2-3-8-14-9-10-15(12-14)11-13-6-4-5-7-13/h4-6,9-10,12H,2-3,8,11H2,1H3/q+1.
What are the key properties of 1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium?
1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium has a molecular weight of 201.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium is sourced from PubChem (CID 177416313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).