2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium

C34H67N2+ — CID 87895448

IUPAC2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)C)c1CCCCCCCCCC
InChIInChI=1S/C34H67N2/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-35-31-32-36(33(3)4)34(35)29-27-25-23-14-12-10-8-6-2/h31-33H,5-30H2,1-4H3/q+1
InChIKeyBFPMAKMCJINQHG-UHFFFAOYSA-N
MW503.92 g/mol
LogP11.30
Rot. Bonds27

About 2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium

2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium (PubChem CID 87895448) has the molecular formula C34H67N2+ and a molecular weight of 503.92 g/mol. Its IUPAC name is 2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
PubChem CID87895448
Molecular FormulaC34H67N2+
Molecular Weight503.92 g/mol
Exact Mass503.53
IUPAC Name2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)C)c1CCCCCCCCCC
InChIInChI=1S/C34H67N2/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-35-31-32-36(33(3)4)34(35)29-27-25-23-14-12-10-8-6-2/h31-33H,5-30H2,1-4H3/q+1
InChIKeyBFPMAKMCJINQHG-UHFFFAOYSA-N
XLogP11.30
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.92
LogP ≤ 511.30
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-hexadecyl-3-propan-2-yl-2-undecylimidazol-1-ium
CID 87811824
2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87816661
1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium
CID 87807558
1-pentyl-3-propan-2-yl-2-tridecylimidazol-1-ium
CID 87807690
2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium
CID 87805522
2-octyl-1-pentyl-3-propan-2-ylimidazol-1-ium
CID 87897108
1-nonyl-2-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87896542
1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium
CID 87811435
2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium
CID 87896651
2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium
CID 87810990
1-decyl-3-propan-2-yl-2-tridecylimidazol-1-ium
CID 87809537
2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium
CID 87895879

Frequently Asked Questions

What is the IUPAC name of 2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium?
The IUPAC name of 2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium (CID 87895448) is 2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium?
The canonical SMILES for 2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium is CCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)C)c1CCCCCCCCCC.
What is the InChIKey of 2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium?
The InChIKey is BFPMAKMCJINQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67N2/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-35-31-32-36(33(3)4)34(35)29-27-25-23-14-12-10-8-6-2/h31-33H,5-30H2,1-4H3/q+1.
What are the key properties of 2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium?
2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium has a molecular weight of 503.92 g/mol, XLogP of 11.30, 27 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 87895448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).