1-benzyl-2-ethyl-3-octadecylimidazol-1-ium

C30H51N2+ — CID 87805529

IUPAC1-benzyl-2-ethyl-3-octadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1CC
InChIInChI=1S/C30H51N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31-26-27-32(30(31)4-2)28-29-23-20-19-21-24-29/h19-21,23-24,26-27H,3-18,22,25,28H2,1-2H3/q+1
InChIKeyXVUYMQDLXQBDPB-UHFFFAOYSA-N
MW439.75 g/mol
LogP8.65
Rot. Bonds20

About 1-benzyl-2-ethyl-3-octadecylimidazol-1-ium

1-benzyl-2-ethyl-3-octadecylimidazol-1-ium (PubChem CID 87805529) has the molecular formula C30H51N2+ and a molecular weight of 439.75 g/mol. Its IUPAC name is 1-benzyl-2-ethyl-3-octadecylimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-2-ethyl-3-octadecylimidazol-1-ium
PubChem CID87805529
Molecular FormulaC30H51N2+
Molecular Weight439.75 g/mol
Exact Mass439.40
IUPAC Name1-benzyl-2-ethyl-3-octadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1CC
InChIInChI=1S/C30H51N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31-26-27-32(30(31)4-2)28-29-23-20-19-21-24-29/h19-21,23-24,26-27H,3-18,22,25,28H2,1-2H3/q+1
InChIKeyXVUYMQDLXQBDPB-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

1-benzyl-2-ethyl-3-tridecylimidazol-1-ium
CID 87896717
1-benzyl-2-decyl-3-dodecylimidazol-1-ium
CID 87806376
1-benzyl-2-nonadecyl-3-nonylimidazol-1-ium
CID 87807239
1-benzyl-2-octyl-3-undecylimidazol-1-ium
CID 87895747
1-benzyl-3-octadecyl-2-undecylimidazol-1-ium
CID 87895917
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
1,2-dibenzyl-3-heptadecylimidazol-1-ium
CID 87808103
1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87806926
1-benzyl-3-butyl-2-hexylimidazol-1-ium
CID 87809979

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-ethyl-3-octadecylimidazol-1-ium?
The IUPAC name of 1-benzyl-2-ethyl-3-octadecylimidazol-1-ium (CID 87805529) is 1-benzyl-2-ethyl-3-octadecylimidazol-1-ium.
What is the SMILES notation for 1-benzyl-2-ethyl-3-octadecylimidazol-1-ium?
The canonical SMILES for 1-benzyl-2-ethyl-3-octadecylimidazol-1-ium is CCCCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1CC.
What is the InChIKey of 1-benzyl-2-ethyl-3-octadecylimidazol-1-ium?
The InChIKey is XVUYMQDLXQBDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31-26-27-32(30(31)4-2)28-29-23-20-19-21-24-29/h19-21,23-24,26-27H,3-18,22,25,28H2,1-2H3/q+1.
What are the key properties of 1-benzyl-2-ethyl-3-octadecylimidazol-1-ium?
1-benzyl-2-ethyl-3-octadecylimidazol-1-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 1-benzyl-2-ethyl-3-octadecylimidazol-1-ium is sourced from PubChem (CID 87805529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).