1,3-dioctadecyl-2-propylimidazol-1-ium

C42H83N2+ — CID 87807378

IUPAC1,3-dioctadecyl-2-propylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCCCC)c1CCC
InChIInChI=1S/C42H83N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43-40-41-44(42(43)37-6-3)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h40-41H,4-39H2,1-3H3/q+1
InChIKeyJWMZUMIAPPVTCU-UHFFFAOYSA-N
MW616.14 g/mol
LogP14.25
Rot. Bonds36

About 1,3-dioctadecyl-2-propylimidazol-1-ium

1,3-dioctadecyl-2-propylimidazol-1-ium (PubChem CID 87807378) has the molecular formula C42H83N2+ and a molecular weight of 616.14 g/mol. Its IUPAC name is 1,3-dioctadecyl-2-propylimidazol-1-ium.

Molecular Properties

Compound Name1,3-dioctadecyl-2-propylimidazol-1-ium
PubChem CID87807378
Molecular FormulaC42H83N2+
Molecular Weight616.14 g/mol
Exact Mass615.66
IUPAC Name1,3-dioctadecyl-2-propylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCCCC)c1CCC
InChIInChI=1S/C42H83N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43-40-41-44(42(43)37-6-3)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h40-41H,4-39H2,1-3H3/q+1
InChIKeyJWMZUMIAPPVTCU-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-dodecyl-3-octadecyl-2-propylimidazol-3-ium
CID 87808872
1-hexadecyl-3-hexyl-2-propylimidazol-1-ium
CID 87807728
1-octyl-2-propyl-3-tetradecylimidazol-3-ium
CID 87896102
1-hexyl-3-pentadecyl-2-propylimidazol-3-ium
CID 87895898
1-nonadecyl-3-octyl-2-propylimidazol-1-ium
CID 87812126
1-dodecyl-3-pentyl-2-propylimidazol-3-ium
CID 87811024
1-nonyl-2-propyl-3-undecylimidazol-1-ium
CID 87896962
2-propyl-1,3-di(tetradecyl)imidazol-1-ium
CID 87897502
1-nonyl-3-octyl-2-undecylimidazol-1-ium
CID 87815801
1-decyl-2-nonadecyl-3-undecylimidazol-3-ium
CID 87896383
1,3-dihexyl-2-octylimidazol-1-ium
CID 87811646
1-heptyl-2-nonadecyl-3-tridecylimidazol-1-ium
CID 87807711

Frequently Asked Questions

What is the IUPAC name of 1,3-dioctadecyl-2-propylimidazol-1-ium?
The IUPAC name of 1,3-dioctadecyl-2-propylimidazol-1-ium (CID 87807378) is 1,3-dioctadecyl-2-propylimidazol-1-ium.
What is the SMILES notation for 1,3-dioctadecyl-2-propylimidazol-1-ium?
The canonical SMILES for 1,3-dioctadecyl-2-propylimidazol-1-ium is CCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCCCC)c1CCC.
What is the InChIKey of 1,3-dioctadecyl-2-propylimidazol-1-ium?
The InChIKey is JWMZUMIAPPVTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43-40-41-44(42(43)37-6-3)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h40-41H,4-39H2,1-3H3/q+1.
What are the key properties of 1,3-dioctadecyl-2-propylimidazol-1-ium?
1,3-dioctadecyl-2-propylimidazol-1-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 1,3-dioctadecyl-2-propylimidazol-1-ium is sourced from PubChem (CID 87807378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).