2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole

C21H40N2 — CID 54308206

IUPAC2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole
SMILESCCCCCCCCC=CCCCCCCC(C)C1=NCCN1
InChIInChI=1S/C21H40N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21-22-18-19-23-21/h10-11,20H,3-9,12-19H2,1-2H3,(H,22,23)
InChIKeySJAJDNUWMXIGPN-UHFFFAOYSA-N
MW320.56 g/mol
LogP6.27
Rot. Bonds15

About 2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole

2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole (PubChem CID 54308206) has the molecular formula C21H40N2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole
PubChem CID54308206
Molecular FormulaC21H40N2
Molecular Weight320.56 g/mol
Exact Mass320.32
IUPAC Name2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole
SMILESCCCCCCCCC=CCCCCCCC(C)C1=NCCN1
InChIInChI=1S/C21H40N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21-22-18-19-23-21/h10-11,20H,3-9,12-19H2,1-2H3,(H,22,23)
InChIKeySJAJDNUWMXIGPN-UHFFFAOYSA-N
XLogP6.27
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.27
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'}

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Related Compounds

1H-Imidazole-1-ethanamine, 2-(8-heptadecen-1-yl)-4,5-dihydro-
CID 6437219
2-(8-Heptadecen-1-yl)-N-(2-(2-(8-heptadecen-1-yl)-4,5-dihydro-1H-imidazol-1-yl)ethyl)-4,5-dihydro-1H-imidazole-1-ethanamine
CID 107490
(Z)-2-(8-heptadecenyl)-4,5-dihydro-1H-imidazole-1-ethylamine
CID 6436525
2-(2-Heptadec-8-enyl-4,5-dihydroimidazol-1-yl)ethanamine
CID 88595
N-(2-Aminoethyl)-N'-(2-(2-(8Z)-8-heptadecenyl-4,5-dihydro-1H-imidazol-1-yl)ethyl)1,2-ethanediamine
CID 22833348
N-(2-Aminoethyl)-N'-(2-(2-(8-heptadecenyl)-4,5-dihydro-1H-imidazol-1-yl)ethyl)ethylenediamine
CID 6437097
(Z)-N-[2-[2-(8-heptadecenyl)-4,5-dihydro-1H-imidazol-1-yl]ethyl]ethylenediamine
CID 6436526
1,2-Ethanediamine, N1,N1'-[[5-hexyl-6-(2-octen-1-yl)-3-cyclohexene-1,2-diyl]bis[7,1-heptanediyl(4,5-dihydro-1H-imidazole-2,1-diyl)-2,1-ethanediyl]]bis-
CID 6437741
2-(Octadec-9-EN-1-YL)-4,5-dihydro-1H-imidazole
CID 62631
Heptadecenylimidazoline
CID 6435860
1H-Imidazole, 4,5-dihydro-2-(9Z)-9-octadecenyl-
CID 6435905
Oleyl imidazoline
CID 6436530

Frequently Asked Questions

What is the IUPAC name of 2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole (CID 54308206) is 2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole is CCCCCCCCC=CCCCCCCC(C)C1=NCCN1.
What is the InChIKey of 2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole?
The InChIKey is SJAJDNUWMXIGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21-22-18-19-23-21/h10-11,20H,3-9,12-19H2,1-2H3,(H,22,23).
What are the key properties of 2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole?
2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole has a molecular weight of 320.56 g/mol, XLogP of 6.27, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadec-9-en-2-yl-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 54308206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).