1-imidazol-1-yloctadecan-2-ol

C21H40N2O — CID 22673124

IUPAC1-imidazol-1-yloctadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC(O)Cn1ccnc1
InChIInChI=1S/C21H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)19-23-18-17-22-20-23/h17-18,20-21,24H,2-16,19H2,1H3
InChIKeyMNQHQXKWRPFOOB-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.12
Rot. Bonds17

About 1-imidazol-1-yloctadecan-2-ol

1-imidazol-1-yloctadecan-2-ol (PubChem CID 22673124) has the molecular formula C21H40N2O and a molecular weight of 336.56 g/mol. Its IUPAC name is 1-imidazol-1-yloctadecan-2-ol.

Molecular Properties

Compound Name1-imidazol-1-yloctadecan-2-ol
PubChem CID22673124
Molecular FormulaC21H40N2O
Molecular Weight336.56 g/mol
Exact Mass336.31
IUPAC Name1-imidazol-1-yloctadecan-2-ol
SMILESCCCCCCCCCCCCCCCCC(O)Cn1ccnc1
InChIInChI=1S/C21H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)19-23-18-17-22-20-23/h17-18,20-21,24H,2-16,19H2,1H3
InChIKeyMNQHQXKWRPFOOB-UHFFFAOYSA-N
XLogP6.12
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yloctadecan-2-ol?
The IUPAC name of 1-imidazol-1-yloctadecan-2-ol (CID 22673124) is 1-imidazol-1-yloctadecan-2-ol.
What is the SMILES notation for 1-imidazol-1-yloctadecan-2-ol?
The canonical SMILES for 1-imidazol-1-yloctadecan-2-ol is CCCCCCCCCCCCCCCCC(O)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-yloctadecan-2-ol?
The InChIKey is MNQHQXKWRPFOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)19-23-18-17-22-20-23/h17-18,20-21,24H,2-16,19H2,1H3.
What are the key properties of 1-imidazol-1-yloctadecan-2-ol?
1-imidazol-1-yloctadecan-2-ol has a molecular weight of 336.56 g/mol, XLogP of 6.12, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yloctadecan-2-ol is sourced from PubChem (CID 22673124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).