2-benzyl-1-butyl-3-hexadecylimidazol-3-ium

C30H51N2+ — CID 87809247

IUPAC2-benzyl-1-butyl-3-hexadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(CCCC)c1Cc1ccccc1
InChIInChI=1S/C30H51N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-25-32-27-26-31(24-6-4-2)30(32)28-29-22-19-18-20-23-29/h18-20,22-23,26-27H,3-17,21,24-25,28H2,1-2H3/q+1
InChIKeyDZYHZLHJWNCXOJ-UHFFFAOYSA-N
MW439.75 g/mol
LogP8.65
Rot. Bonds20

About 2-benzyl-1-butyl-3-hexadecylimidazol-3-ium

2-benzyl-1-butyl-3-hexadecylimidazol-3-ium (PubChem CID 87809247) has the molecular formula C30H51N2+ and a molecular weight of 439.75 g/mol. Its IUPAC name is 2-benzyl-1-butyl-3-hexadecylimidazol-3-ium.

Molecular Properties

Compound Name2-benzyl-1-butyl-3-hexadecylimidazol-3-ium
PubChem CID87809247
Molecular FormulaC30H51N2+
Molecular Weight439.75 g/mol
Exact Mass439.40
IUPAC Name2-benzyl-1-butyl-3-hexadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(CCCC)c1Cc1ccccc1
InChIInChI=1S/C30H51N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-25-32-27-26-31(24-6-4-2)30(32)28-29-22-19-18-20-23-29/h18-20,22-23,26-27H,3-17,21,24-25,28H2,1-2H3/q+1
InChIKeyDZYHZLHJWNCXOJ-UHFFFAOYSA-N
XLogP8.65
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.75
LogP ≤ 58.65
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-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-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-dodecyl-3-undecylimidazol-3-ium
CID 87808945
2-benzyl-1-hexyl-3-pentylimidazol-3-ium
CID 87809079
1,2-dibenzyl-3-heptadecylimidazol-1-ium
CID 87808103
2-benzyl-1-butyl-3-ethylimidazol-1-ium
CID 87809346

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-butyl-3-hexadecylimidazol-3-ium?
The IUPAC name of 2-benzyl-1-butyl-3-hexadecylimidazol-3-ium (CID 87809247) is 2-benzyl-1-butyl-3-hexadecylimidazol-3-ium.
What is the SMILES notation for 2-benzyl-1-butyl-3-hexadecylimidazol-3-ium?
The canonical SMILES for 2-benzyl-1-butyl-3-hexadecylimidazol-3-ium is CCCCCCCCCCCCCCCC[n+]1ccn(CCCC)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-butyl-3-hexadecylimidazol-3-ium?
The InChIKey is DZYHZLHJWNCXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-25-32-27-26-31(24-6-4-2)30(32)28-29-22-19-18-20-23-29/h18-20,22-23,26-27H,3-17,21,24-25,28H2,1-2H3/q+1.
What are the key properties of 2-benzyl-1-butyl-3-hexadecylimidazol-3-ium?
2-benzyl-1-butyl-3-hexadecylimidazol-3-ium has a molecular weight of 439.75 g/mol, XLogP of 8.65, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-butyl-3-hexadecylimidazol-3-ium is sourced from PubChem (CID 87809247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).