1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one

C38H74N2O — CID 86038245

IUPAC1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCN=C1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-39-35-36-40(37)38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyTWBACMAGGYCGBR-UHFFFAOYSA-N
MW575.02 g/mol
LogP12.75
Rot. Bonds32

About 1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one

1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one (PubChem CID 86038245) has the molecular formula C38H74N2O and a molecular weight of 575.02 g/mol. Its IUPAC name is 1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one.

Molecular Properties

Compound Name1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one
PubChem CID86038245
Molecular FormulaC38H74N2O
Molecular Weight575.02 g/mol
Exact Mass574.58
IUPAC Name1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCN=C1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-39-35-36-40(37)38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKeyTWBACMAGGYCGBR-UHFFFAOYSA-N
XLogP12.75
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.02
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one?
The IUPAC name of 1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one (CID 86038245) is 1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one.
What is the SMILES notation for 1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one?
The canonical SMILES for 1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)N1CCN=C1CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one?
The InChIKey is TWBACMAGGYCGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-39-35-36-40(37)38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3.
What are the key properties of 1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one?
1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one has a molecular weight of 575.02 g/mol, XLogP of 12.75, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-heptadecyl-4,5-dihydroimidazol-1-yl)octadecan-1-one is sourced from PubChem (CID 86038245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).