1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium

C37H73N2+ — CID 87807977

IUPAC1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(CCCC)c1CCCCCCCCCCCCCC
InChIInChI=1S/C37H73N2/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-34-39-36-35-38(33-9-6-3)37(39)32-30-28-26-24-22-19-17-15-13-11-8-5-2/h35-36H,4-34H2,1-3H3/q+1
InChIKeySUOXLMYQVNZKMS-UHFFFAOYSA-N
MW546.01 g/mol
LogP12.30
Rot. Bonds31

About 1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium

1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium (PubChem CID 87807977) has the molecular formula C37H73N2+ and a molecular weight of 546.01 g/mol. Its IUPAC name is 1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium
PubChem CID87807977
Molecular FormulaC37H73N2+
Molecular Weight546.01 g/mol
Exact Mass545.58
IUPAC Name1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(CCCC)c1CCCCCCCCCCCCCC
InChIInChI=1S/C37H73N2/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-34-39-36-35-38(33-9-6-3)37(39)32-30-28-26-24-22-19-17-15-13-11-8-5-2/h35-36H,4-34H2,1-3H3/q+1
InChIKeySUOXLMYQVNZKMS-UHFFFAOYSA-N
XLogP12.30
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.01
LogP ≤ 512.30
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-butyl-2,3-diheptylimidazol-3-ium
CID 87806899
1-butyl-3-dodecyl-2-tridecylimidazol-3-ium
CID 87805287
1-butyl-3-pentyl-2-undecylimidazol-3-ium
CID 87806002
1-butyl-3-octadecyl-2-tridecylimidazol-3-ium
CID 87808571
1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium
CID 87806398
1-butyl-2-decyl-3-tridecylimidazol-3-ium
CID 87808183
1-butyl-3-heptyl-2-undecylimidazol-3-ium
CID 87807212
1-butyl-3-nonadecyl-2-pentylimidazol-3-ium
CID 87806908
1-butyl-3-tetradecyl-2-tridecylimidazol-3-ium
CID 87807713
1-butyl-2-tetradecyl-3-undecylimidazol-3-ium
CID 87895269
1-nonyl-3-octyl-2-undecylimidazol-1-ium
CID 87815801
1-decyl-2-nonadecyl-3-undecylimidazol-3-ium
CID 87896383

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium?
The IUPAC name of 1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium (CID 87807977) is 1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium.
What is the SMILES notation for 1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium?
The canonical SMILES for 1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium is CCCCCCCCCCCCCCCC[n+]1ccn(CCCC)c1CCCCCCCCCCCCCC.
What is the InChIKey of 1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium?
The InChIKey is SUOXLMYQVNZKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73N2/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-34-39-36-35-38(33-9-6-3)37(39)32-30-28-26-24-22-19-17-15-13-11-8-5-2/h35-36H,4-34H2,1-3H3/q+1.
What are the key properties of 1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium?
1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium has a molecular weight of 546.01 g/mol, XLogP of 12.30, 31 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium is sourced from PubChem (CID 87807977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).