(E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide

C40H75N3O — CID 129137787

IUPAC(E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCC1CN=C(CCCCCCC/C=C/CCCCCCCC)N1
InChIInChI=1S/C40H75N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-42-37-38(43-39)35-36-41-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38H,3-16,21-37H2,1-2H3,(H,41,44)(H,42,43)/b19-17+,20-18+
InChIKeyZHUOPHSELCZHIQ-XPWSMXQVSA-N
MW614.06 g/mol
LogP11.94
Rot. Bonds33

About (E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide

(E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide (PubChem CID 129137787) has the molecular formula C40H75N3O and a molecular weight of 614.06 g/mol. Its IUPAC name is (E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide
PubChem CID129137787
Molecular FormulaC40H75N3O
Molecular Weight614.06 g/mol
Exact Mass613.59
IUPAC Name(E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NCCC1CN=C(CCCCCCC/C=C/CCCCCCCC)N1
InChIInChI=1S/C40H75N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-42-37-38(43-39)35-36-41-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38H,3-16,21-37H2,1-2H3,(H,41,44)(H,42,43)/b19-17+,20-18+
InChIKeyZHUOPHSELCZHIQ-XPWSMXQVSA-N
XLogP11.94
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 511.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-2-yl]ethanol
CID 66623851
2-(2-nonyl-4,5-dihydro-1H-imidazol-5-yl)ethanol
CID 123914747
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide?
The IUPAC name of (E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide (CID 129137787) is (E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide?
The canonical SMILES for (E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NCCC1CN=C(CCCCCCC/C=C/CCCCCCCC)N1.
What is the InChIKey of (E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide?
The InChIKey is ZHUOPHSELCZHIQ-XPWSMXQVSA-N. The full InChI is InChI=1S/C40H75N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-42-37-38(43-39)35-36-41-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38H,3-16,21-37H2,1-2H3,(H,41,44)(H,42,43)/b19-17+,20-18+.
What are the key properties of (E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide?
(E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide has a molecular weight of 614.06 g/mol, XLogP of 11.94, 33 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-[(E)-heptadec-8-enyl]-4,5-dihydro-1H-imidazol-5-yl]ethyl]octadec-9-enamide is sourced from PubChem (CID 129137787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).