1-benzyl-2-dodecyl-3-propylimidazol-1-ium

C25H41N2+ — CID 87809010

IUPAC1-benzyl-2-dodecyl-3-propylimidazol-1-ium
SMILESCCCCCCCCCCCCc1n(CCC)cc[n+]1Cc1ccccc1
InChIInChI=1S/C25H41N2/c1-3-5-6-7-8-9-10-11-12-16-19-25-26(20-4-2)21-22-27(25)23-24-17-14-13-15-18-24/h13-15,17-18,21-22H,3-12,16,19-20,23H2,1-2H3/q+1
InChIKeyHBJPDIPFEQDBAI-UHFFFAOYSA-N
MW369.62 g/mol
LogP6.70
Rot. Bonds15

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

1-benzyl-2-dodecyl-3-propylimidazol-1-ium (PubChem CID 87809010) has the molecular formula C25H41N2+ and a molecular weight of 369.62 g/mol. Its IUPAC name is 1-benzyl-2-dodecyl-3-propylimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-2-dodecyl-3-propylimidazol-1-ium
PubChem CID87809010
Molecular FormulaC25H41N2+
Molecular Weight369.62 g/mol
Exact Mass369.33
IUPAC Name1-benzyl-2-dodecyl-3-propylimidazol-1-ium
SMILESCCCCCCCCCCCCc1n(CCC)cc[n+]1Cc1ccccc1
InChIInChI=1S/C25H41N2/c1-3-5-6-7-8-9-10-11-12-16-19-25-26(20-4-2)21-22-27(25)23-24-17-14-13-15-18-24/h13-15,17-18,21-22H,3-12,16,19-20,23H2,1-2H3/q+1
InChIKeyHBJPDIPFEQDBAI-UHFFFAOYSA-N
XLogP6.70
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.62
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-decyl-3-dodecylimidazol-1-ium
CID 87806376
1-benzyl-2-octyl-3-undecylimidazol-1-ium
CID 87895747
1-benzyl-2-nonadecyl-3-nonylimidazol-1-ium
CID 87807239
1-benzyl-3-octadecyl-2-undecylimidazol-1-ium
CID 87895917
1-benzyl-3-butyl-2-hexylimidazol-1-ium
CID 87809979
1-benzyl-2-pentadecyl-3-tridecylimidazol-1-ium
CID 87808948
1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium
CID 87897495
1-benzyl-3-decyl-2-tridecylimidazol-1-ium
CID 87810307
1-benzyl-3-pentyl-2-tridecylimidazol-1-ium
CID 87808178
1-benzyl-2-ethyl-3-tridecylimidazol-1-ium
CID 87896717
1-benzyl-2-ethyl-3-octadecylimidazol-1-ium
CID 87805529
2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium
CID 87897316

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-dodecyl-3-propylimidazol-1-ium?
The IUPAC name of 1-benzyl-2-dodecyl-3-propylimidazol-1-ium (CID 87809010) is 1-benzyl-2-dodecyl-3-propylimidazol-1-ium.
What is the SMILES notation for 1-benzyl-2-dodecyl-3-propylimidazol-1-ium?
The canonical SMILES for 1-benzyl-2-dodecyl-3-propylimidazol-1-ium is CCCCCCCCCCCCc1n(CCC)cc[n+]1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-dodecyl-3-propylimidazol-1-ium?
The InChIKey is HBJPDIPFEQDBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N2/c1-3-5-6-7-8-9-10-11-12-16-19-25-26(20-4-2)21-22-27(25)23-24-17-14-13-15-18-24/h13-15,17-18,21-22H,3-12,16,19-20,23H2,1-2H3/q+1.
What are the key properties of 1-benzyl-2-dodecyl-3-propylimidazol-1-ium?
1-benzyl-2-dodecyl-3-propylimidazol-1-ium has a molecular weight of 369.62 g/mol, XLogP of 6.70, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-dodecyl-3-propylimidazol-1-ium is sourced from PubChem (CID 87809010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).