2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole

C37H68N2 — CID 54452032

IUPAC2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole
SMILESCCCCCCCCCCCCCC=CC=CC1=NCC(C=CCCCCCCCCCCCCCCC)N1
InChIInChI=1S/C37H68N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-38-37(39-36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30-34,36H,3-27,29,35H2,1-2H3,(H,38,39)
InChIKeyWVPJFJPSPWERDM-UHFFFAOYSA-N
MW540.97 g/mol
LogP12.21
Rot. Bonds29

About 2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole

2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole (PubChem CID 54452032) has the molecular formula C37H68N2 and a molecular weight of 540.97 g/mol. Its IUPAC name is 2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole
PubChem CID54452032
Molecular FormulaC37H68N2
Molecular Weight540.97 g/mol
Exact Mass540.54
IUPAC Name2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole
SMILESCCCCCCCCCCCCCC=CC=CC1=NCC(C=CCCCCCCCCCCCCCCC)N1
InChIInChI=1S/C37H68N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-38-37(39-36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30-34,36H,3-27,29,35H2,1-2H3,(H,38,39)
InChIKeyWVPJFJPSPWERDM-UHFFFAOYSA-N
XLogP12.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 512.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(22E)-heptatetraconta-22,24-diene
CID 56629131
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
1-(2-heptadec-2-enyl-4,5-dihydro-1H-imidazol-5-yl)ethanol
CID 54324599
(6E)-octadeca-4,6-diene
CID 173243345
1-(2-heptadec-2-enyl-4,5-dihydro-1H-imidazol-5-yl)ethanamine
CID 66692443
non-1-enylcyclopentane
CID 86065492
(3E,5E,7E,9E,11E,13E,15E)-triaconta-1,3,5,7,9,11,13,15-octaene
CID 173021038
octadeca-1,3,5,7,9,11-hexaene
CID 90906281
tricosa-1,3,5,7-tetraene
CID 90704431
henicosa-1,3,5,7,9,11,13-heptaene
CID 90898845
hexacosa-1,3,5,7,9,11,13,15,17-nonaene
CID 91421045

Frequently Asked Questions

What is the IUPAC name of 2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole (CID 54452032) is 2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole is CCCCCCCCCCCCCC=CC=CC1=NCC(C=CCCCCCCCCCCCCCCC)N1.
What is the InChIKey of 2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole?
The InChIKey is WVPJFJPSPWERDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-35-38-37(39-36)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30-34,36H,3-27,29,35H2,1-2H3,(H,38,39).
What are the key properties of 2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole?
2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole has a molecular weight of 540.97 g/mol, XLogP of 12.21, 29 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadeca-1,3-dienyl-5-heptadec-1-enyl-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 54452032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).