1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium

C41H81N2+ — CID 91341180

IUPAC1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)CCCCCCCCCCCCCCCC)c1C(C)C
InChIInChI=1S/C41H81N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-37-38-43(41(42)39(3)4)40(5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-40H,6-36H2,1-5H3/q+1
InChIKeyKXKQCXQRWIHBHG-UHFFFAOYSA-N
MW602.11 g/mol
LogP14.20
Rot. Bonds33

About 1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium

1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium (PubChem CID 91341180) has the molecular formula C41H81N2+ and a molecular weight of 602.11 g/mol. Its IUPAC name is 1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium
PubChem CID91341180
Molecular FormulaC41H81N2+
Molecular Weight602.11 g/mol
Exact Mass601.64
IUPAC Name1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)CCCCCCCCCCCCCCCC)c1C(C)C
InChIInChI=1S/C41H81N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-37-38-43(41(42)39(3)4)40(5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-40H,6-36H2,1-5H3/q+1
InChIKeyKXKQCXQRWIHBHG-UHFFFAOYSA-N
XLogP14.20
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 514.20
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-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium
CID 90910024
1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium
CID 87816785
1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium
CID 87809967
1-ethyl-3-octadecyl-2-propan-2-ylimidazol-3-ium
CID 87895916
2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87897126
1-hexyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87811266
1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87810159
1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium
CID 87811500
1-decyl-3-dodecyl-2-propan-2-ylimidazol-3-ium
CID 87810911
1-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium
CID 87811109
1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium
CID 87811134
1-heptyl-2-propan-2-yl-3-tridecylimidazol-1-ium
CID 87896347

Frequently Asked Questions

What is the IUPAC name of 1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium?
The IUPAC name of 1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium (CID 91341180) is 1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium?
The canonical SMILES for 1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium is CCCCCCCCCCCCCCCCC[n+]1ccn(C(C)CCCCCCCCCCCCCCCC)c1C(C)C.
What is the InChIKey of 1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium?
The InChIKey is KXKQCXQRWIHBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H81N2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-37-38-43(41(42)39(3)4)40(5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-40H,6-36H2,1-5H3/q+1.
What are the key properties of 1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium?
1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium has a molecular weight of 602.11 g/mol, XLogP of 14.20, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 91341180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).