3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium

C21H41N2+ — CID 54143369

IUPAC3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium
SMILESCCCCCCCCC=CCCCCCCC(C)[N+]1=CNCC1
InChIInChI=1S/C21H40N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)23-19-18-22-20-23/h10-11,20-21H,3-9,12-19H2,1-2H3/p+1
InChIKeyOCQMJADXZKRFPF-UHFFFAOYSA-O
MW321.57 g/mol
LogP5.67
Rot. Bonds15

About 3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium

3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 54143369) has the molecular formula C21H41N2+ and a molecular weight of 321.57 g/mol. Its IUPAC name is 3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium
PubChem CID54143369
Molecular FormulaC21H41N2+
Molecular Weight321.57 g/mol
Exact Mass321.33
IUPAC Name3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium
SMILESCCCCCCCCC=CCCCCCCC(C)[N+]1=CNCC1
InChIInChI=1S/C21H40N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)23-19-18-22-20-23/h10-11,20-21H,3-9,12-19H2,1-2H3/p+1
InChIKeyOCQMJADXZKRFPF-UHFFFAOYSA-O
XLogP5.67
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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
1-[2-[bis(2-aminoethyl)amino]ethyl]-2-[(Z)-octadec-9-enyl]guanidine
CID 172447033
1-[(Z)-octadec-9-enyl]-4,5-dihydroimidazole
CID 66582392
Di-oleyl imidazoline
CID 129701665
(Z)-N-[2-[2-(8-heptadecenyl)-4,5-dihydro-1H-imidazol-1-yl]ethyl]ethylenediamine
CID 6436526
2-(Octadec-9-EN-1-YL)-4,5-dihydro-1H-imidazole
CID 62631
1H-Imidazole, 4,5-dihydro-2-(9Z)-9-octadecenyl-
CID 6435905

Frequently Asked Questions

What is the IUPAC name of 3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium (CID 54143369) is 3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium is CCCCCCCCC=CCCCCCCC(C)[N+]1=CNCC1.
What is the InChIKey of 3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is OCQMJADXZKRFPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H40N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(2)23-19-18-22-20-23/h10-11,20-21H,3-9,12-19H2,1-2H3/p+1.
What are the key properties of 3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium?
3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 321.57 g/mol, XLogP of 5.67, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadec-9-en-2-yl-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 54143369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).