2-butyl-1-heptadecyl-3-octylimidazol-1-ium

C32H63N2+ — CID 87806522

IUPAC2-butyl-1-heptadecyl-3-octylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1CCCC
InChIInChI=1S/C32H63N2/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-24-26-29-34-31-30-33(32(34)27-9-6-3)28-25-23-13-11-8-5-2/h30-31H,4-29H2,1-3H3/q+1
InChIKeyIXCKMIQOACMASM-UHFFFAOYSA-N
MW475.87 g/mol
LogP10.35
Rot. Bonds26

About 2-butyl-1-heptadecyl-3-octylimidazol-1-ium

2-butyl-1-heptadecyl-3-octylimidazol-1-ium (PubChem CID 87806522) has the molecular formula C32H63N2+ and a molecular weight of 475.87 g/mol. Its IUPAC name is 2-butyl-1-heptadecyl-3-octylimidazol-1-ium.

Molecular Properties

Compound Name2-butyl-1-heptadecyl-3-octylimidazol-1-ium
PubChem CID87806522
Molecular FormulaC32H63N2+
Molecular Weight475.87 g/mol
Exact Mass475.50
IUPAC Name2-butyl-1-heptadecyl-3-octylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1CCCC
InChIInChI=1S/C32H63N2/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-24-26-29-34-31-30-33(32(34)27-9-6-3)28-25-23-13-11-8-5-2/h30-31H,4-29H2,1-3H3/q+1
InChIKeyIXCKMIQOACMASM-UHFFFAOYSA-N
XLogP10.35
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.87
LogP ≤ 510.35
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-butyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87807992
2-butyl-1-decyl-3-pentylimidazol-3-ium
CID 87806328
2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium
CID 87807575
2-butyl-1,3-dihexylimidazol-1-ium
CID 87807758
2-dodecyl-1-heptyl-3-octadecylimidazol-1-ium
CID 87807059
1-dodecyl-3-pentadecyl-2-tetradecylimidazol-3-ium
CID 87806909
1-heptyl-2-hexadecyl-3-hexylimidazol-1-ium
CID 87809430
1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium
CID 87810102
1,2-dihexadecyl-3-octylimidazol-1-ium
CID 87896277
1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium
CID 87895620
2-dodecyl-1,3-di(tetradecyl)imidazol-1-ium
CID 87812045
2-tetradecyl-1,3-di(tridecyl)imidazol-1-ium
CID 87805095

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-heptadecyl-3-octylimidazol-1-ium?
The IUPAC name of 2-butyl-1-heptadecyl-3-octylimidazol-1-ium (CID 87806522) is 2-butyl-1-heptadecyl-3-octylimidazol-1-ium.
What is the SMILES notation for 2-butyl-1-heptadecyl-3-octylimidazol-1-ium?
The canonical SMILES for 2-butyl-1-heptadecyl-3-octylimidazol-1-ium is CCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1CCCC.
What is the InChIKey of 2-butyl-1-heptadecyl-3-octylimidazol-1-ium?
The InChIKey is IXCKMIQOACMASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63N2/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-24-26-29-34-31-30-33(32(34)27-9-6-3)28-25-23-13-11-8-5-2/h30-31H,4-29H2,1-3H3/q+1.
What are the key properties of 2-butyl-1-heptadecyl-3-octylimidazol-1-ium?
2-butyl-1-heptadecyl-3-octylimidazol-1-ium has a molecular weight of 475.87 g/mol, XLogP of 10.35, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-heptadecyl-3-octylimidazol-1-ium is sourced from PubChem (CID 87806522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).