2-benzyl-1-methyl-3-propylimidazol-1-ium

C14H19N2+ — CID 87807118

IUPAC2-benzyl-1-methyl-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](C)c1Cc1ccccc1
InChIInChI=1S/C14H19N2/c1-3-9-16-11-10-15(2)14(16)12-13-7-5-4-6-8-13/h4-8,10-11H,3,9,12H2,1-2H3/q+1
InChIKeyOVHHQTNUTFCXFV-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.31
Rot. Bonds4

About 2-benzyl-1-methyl-3-propylimidazol-1-ium

2-benzyl-1-methyl-3-propylimidazol-1-ium (PubChem CID 87807118) has the molecular formula C14H19N2+ and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-benzyl-1-methyl-3-propylimidazol-1-ium.

Molecular Properties

Compound Name2-benzyl-1-methyl-3-propylimidazol-1-ium
PubChem CID87807118
Molecular FormulaC14H19N2+
Molecular Weight215.32 g/mol
Exact Mass215.15
IUPAC Name2-benzyl-1-methyl-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](C)c1Cc1ccccc1
InChIInChI=1S/C14H19N2/c1-3-9-16-11-10-15(2)14(16)12-13-7-5-4-6-8-13/h4-8,10-11H,3,9,12H2,1-2H3/q+1
InChIKeyOVHHQTNUTFCXFV-UHFFFAOYSA-N
XLogP2.31
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.31
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

2-benzyl-1-ethyl-3-methylimidazol-3-ium
CID 87806107
1,2-dibenzyl-3-heptadecylimidazol-1-ium
CID 87808103
2-benzyl-1-butyl-3-hexadecylimidazol-3-ium
CID 87809247
2-benzyl-1-tridecyl-3-undecylimidazol-3-ium
CID 87809658
2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium
CID 87896411
2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium
CID 87807108
2-benzyl-1-heptadecyl-3-pentylimidazol-3-ium
CID 87807957
2-benzyl-1-heptyl-3-octylimidazol-1-ium
CID 87807443
2-benzyl-1-butyl-3-undecylimidazol-3-ium
CID 87809585
2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium
CID 87811086
2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium
CID 87805726
2-benzyl-1-hexyl-3-pentylimidazol-3-ium
CID 87809079

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-methyl-3-propylimidazol-1-ium?
The IUPAC name of 2-benzyl-1-methyl-3-propylimidazol-1-ium (CID 87807118) is 2-benzyl-1-methyl-3-propylimidazol-1-ium.
What is the SMILES notation for 2-benzyl-1-methyl-3-propylimidazol-1-ium?
The canonical SMILES for 2-benzyl-1-methyl-3-propylimidazol-1-ium is CCCn1cc[n+](C)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-methyl-3-propylimidazol-1-ium?
The InChIKey is OVHHQTNUTFCXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2/c1-3-9-16-11-10-15(2)14(16)12-13-7-5-4-6-8-13/h4-8,10-11H,3,9,12H2,1-2H3/q+1.
What are the key properties of 2-benzyl-1-methyl-3-propylimidazol-1-ium?
2-benzyl-1-methyl-3-propylimidazol-1-ium has a molecular weight of 215.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-methyl-3-propylimidazol-1-ium is sourced from PubChem (CID 87807118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).