2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium

C36H63N2+ — CID 87807108

IUPAC2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1Cc1ccccc1
InChIInChI=1S/C36H63N2/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-38-33-32-37(36(38)34-35-28-24-23-25-29-35)30-26-21-19-17-14-12-10-8-6-4-2/h23-25,28-29,32-33H,3-22,26-27,30-31,34H2,1-2H3/q+1
InChIKeyYNWXENIHUKHFBL-UHFFFAOYSA-N
MW523.91 g/mol
LogP10.99
Rot. Bonds26

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

2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium (PubChem CID 87807108) has the molecular formula C36H63N2+ and a molecular weight of 523.91 g/mol. Its IUPAC name is 2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium.

Molecular Properties

Compound Name2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium
PubChem CID87807108
Molecular FormulaC36H63N2+
Molecular Weight523.91 g/mol
Exact Mass523.50
IUPAC Name2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1Cc1ccccc1
InChIInChI=1S/C36H63N2/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-38-33-32-37(36(38)34-35-28-24-23-25-29-35)30-26-21-19-17-14-12-10-8-6-4-2/h23-25,28-29,32-33H,3-22,26-27,30-31,34H2,1-2H3/q+1
InChIKeyYNWXENIHUKHFBL-UHFFFAOYSA-N
XLogP10.99
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.91
LogP ≤ 510.99
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

2-benzyl-1-tridecyl-3-undecylimidazol-3-ium
CID 87809658
2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium
CID 87896411
2-benzyl-1-heptadecyl-3-pentylimidazol-3-ium
CID 87807957
2-benzyl-1-heptyl-3-octylimidazol-1-ium
CID 87807443
2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium
CID 87811086
2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium
CID 87805726
2-benzyl-1-dodecyl-3-undecylimidazol-3-ium
CID 87808945
2-benzyl-1-hexyl-3-pentylimidazol-3-ium
CID 87809079
2-benzyl-1-butyl-3-undecylimidazol-3-ium
CID 87809585
2-benzyl-1-butyl-3-hexadecylimidazol-3-ium
CID 87809247
1,2-dibenzyl-3-heptadecylimidazol-1-ium
CID 87808103
1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium
CID 87809209

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium?
The IUPAC name of 2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium (CID 87807108) is 2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium.
What is the SMILES notation for 2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium?
The canonical SMILES for 2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium is CCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium?
The InChIKey is YNWXENIHUKHFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63N2/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-38-33-32-37(36(38)34-35-28-24-23-25-29-35)30-26-21-19-17-14-12-10-8-6-4-2/h23-25,28-29,32-33H,3-22,26-27,30-31,34H2,1-2H3/q+1.
What are the key properties of 2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium?
2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium has a molecular weight of 523.91 g/mol, XLogP of 10.99, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium is sourced from PubChem (CID 87807108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).