1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium

C42H83N2+ — CID 87806398

IUPAC1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCc1n(CCCC)cc[n+]1CCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83N2/c1-4-7-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-42-43(38-9-6-3)40-41-44(42)39-36-34-32-30-28-26-21-19-17-15-13-11-8-5-2/h40-41H,4-39H2,1-3H3/q+1
InChIKeyOAIUNBZCCHHGNL-UHFFFAOYSA-N
MW616.14 g/mol
LogP14.25
Rot. Bonds36

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

1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium (PubChem CID 87806398) has the molecular formula C42H83N2+ and a molecular weight of 616.14 g/mol. Its IUPAC name is 1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium
PubChem CID87806398
Molecular FormulaC42H83N2+
Molecular Weight616.14 g/mol
Exact Mass615.66
IUPAC Name1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCc1n(CCCC)cc[n+]1CCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83N2/c1-4-7-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-42-43(38-9-6-3)40-41-44(42)39-36-34-32-30-28-26-21-19-17-15-13-11-8-5-2/h40-41H,4-39H2,1-3H3/q+1
InChIKeyOAIUNBZCCHHGNL-UHFFFAOYSA-N
XLogP14.25
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.14
LogP ≤ 514.25
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-2-decyl-3-tridecylimidazol-3-ium
CID 87808183
1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium
CID 87807977
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-nonadecylimidazol-3-ium?
The IUPAC name of 1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium (CID 87806398) is 1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium.
What is the SMILES notation for 1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium?
The canonical SMILES for 1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium is CCCCCCCCCCCCCCCCCCCc1n(CCCC)cc[n+]1CCCCCCCCCCCCCCCC.
What is the InChIKey of 1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium?
The InChIKey is OAIUNBZCCHHGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83N2/c1-4-7-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-42-43(38-9-6-3)40-41-44(42)39-36-34-32-30-28-26-21-19-17-15-13-11-8-5-2/h40-41H,4-39H2,1-3H3/q+1.
What are the key properties of 1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium?
1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium has a molecular weight of 616.14 g/mol, XLogP of 14.25, 36 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-nonadecylimidazol-3-ium is sourced from PubChem (CID 87806398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).