1-benzyl-3-pentadecylimidazol-1-ium

C25H41N2+ — CID 87812078

IUPAC1-benzyl-3-pentadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C25H41N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26-21-22-27(24-26)23-25-18-15-14-16-19-25/h14-16,18-19,21-22,24H,2-13,17,20,23H2,1H3/q+1
InChIKeyCCALMTXFQPSFKL-UHFFFAOYSA-N
MW369.62 g/mol
LogP6.92
Rot. Bonds16

About 1-benzyl-3-pentadecylimidazol-1-ium

1-benzyl-3-pentadecylimidazol-1-ium (PubChem CID 87812078) has the molecular formula C25H41N2+ and a molecular weight of 369.62 g/mol. Its IUPAC name is 1-benzyl-3-pentadecylimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-pentadecylimidazol-1-ium
PubChem CID87812078
Molecular FormulaC25H41N2+
Molecular Weight369.62 g/mol
Exact Mass369.33
IUPAC Name1-benzyl-3-pentadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C25H41N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26-21-22-27(24-26)23-25-18-15-14-16-19-25/h14-16,18-19,21-22,24H,2-13,17,20,23H2,1H3/q+1
InChIKeyCCALMTXFQPSFKL-UHFFFAOYSA-N
XLogP6.92
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.62
LogP ≤ 56.92
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-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-propylimidazol-1-ium
CID 87808190
1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate
CID 156821816
1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide
CID 88794670
1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride
CID 23182143
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
CID 171853577
1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162703003
1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide
CID 175686330
2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole
CID 58544438
1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium
CID 87807176
3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide
CID 159249638

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-pentadecylimidazol-1-ium?
The IUPAC name of 1-benzyl-3-pentadecylimidazol-1-ium (CID 87812078) is 1-benzyl-3-pentadecylimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-pentadecylimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-pentadecylimidazol-1-ium is CCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-pentadecylimidazol-1-ium?
The InChIKey is CCALMTXFQPSFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26-21-22-27(24-26)23-25-18-15-14-16-19-25/h14-16,18-19,21-22,24H,2-13,17,20,23H2,1H3/q+1.
What are the key properties of 1-benzyl-3-pentadecylimidazol-1-ium?
1-benzyl-3-pentadecylimidazol-1-ium has a molecular weight of 369.62 g/mol, XLogP of 6.92, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-pentadecylimidazol-1-ium is sourced from PubChem (CID 87812078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).