2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium

C27H53N2+ — CID 87816699

IUPAC2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1CCC
InChIInChI=1S/C27H53N2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-28(23-6-2)24-25-29(27)26(3)4/h24-26H,5-23H2,1-4H3/q+1
InChIKeyHCGRDPIKWXSDFD-UHFFFAOYSA-N
MW405.74 g/mol
LogP8.57
Rot. Bonds20

About 2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium

2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium (PubChem CID 87816699) has the molecular formula C27H53N2+ and a molecular weight of 405.74 g/mol. Its IUPAC name is 2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium.

Molecular Properties

Compound Name2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium
PubChem CID87816699
Molecular FormulaC27H53N2+
Molecular Weight405.74 g/mol
Exact Mass405.42
IUPAC Name2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1CCC
InChIInChI=1S/C27H53N2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-28(23-6-2)24-25-29(27)26(3)4/h24-26H,5-23H2,1-4H3/q+1
InChIKeyHCGRDPIKWXSDFD-UHFFFAOYSA-N
XLogP8.57
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.74
LogP ≤ 58.57
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-octyl-1-propan-2-yl-3-propylimidazol-3-ium
CID 87809194
1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium
CID 87807558
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-pentyl-3-propan-2-yl-2-tridecylimidazol-1-ium
CID 87807690
2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87895448
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

Frequently Asked Questions

What is the IUPAC name of 2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium?
The IUPAC name of 2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium (CID 87816699) is 2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium.
What is the SMILES notation for 2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium?
The canonical SMILES for 2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium is CCCCCCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1CCC.
What is the InChIKey of 2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium?
The InChIKey is HCGRDPIKWXSDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-28(23-6-2)24-25-29(27)26(3)4/h24-26H,5-23H2,1-4H3/q+1.
What are the key properties of 2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium?
2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium has a molecular weight of 405.74 g/mol, XLogP of 8.57, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium is sourced from PubChem (CID 87816699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).