3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium

C23H45N2+ — CID 54336300

IUPAC3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium
SMILESCCCCCCCCC=CCCCCCCCCC1=[N+](CC)CCN1
InChIInChI=1S/C23H44N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-24-21-22-25(23)4-2/h11-12H,3-10,13-22H2,1-2H3/p+1
InChIKeyTVSNYGLWQNVJIU-UHFFFAOYSA-O
MW349.63 g/mol
LogP6.45
Rot. Bonds17

About 3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium

3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 54336300) has the molecular formula C23H45N2+ and a molecular weight of 349.63 g/mol. Its IUPAC name is 3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium
PubChem CID54336300
Molecular FormulaC23H45N2+
Molecular Weight349.63 g/mol
Exact Mass349.36
IUPAC Name3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium
SMILESCCCCCCCCC=CCCCCCCCCC1=[N+](CC)CCN1
InChIInChI=1S/C23H44N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-24-21-22-25(23)4-2/h11-12H,3-10,13-22H2,1-2H3/p+1
InChIKeyTVSNYGLWQNVJIU-UHFFFAOYSA-O
XLogP6.45
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 56.45
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
1H-Imidazole-1-ethanamine, 2-(8-heptadecen-1-yl)-4,5-dihydro-, acetate (1:1)
CID 6437221
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
1H-Imidazole-1-ethanamine, 2-(heptadecen-1-yl)-4,5-dihydro-
CID 117624
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-Aminoethyl-2-heptadecenylimidazoline
CID 66689993
Ethyl-2-oleyl imidazolinium-methyl sulfate
CID 88245202
1,1'-(1,2-Ethanediyl)bis[2-(8-heptadecen-1-yl)-4,5-dihydro-1H-imidazole]
CID 107406

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium (CID 54336300) is 3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium is CCCCCCCCC=CCCCCCCCCC1=[N+](CC)CCN1.
What is the InChIKey of 3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is TVSNYGLWQNVJIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H44N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-24-21-22-25(23)4-2/h11-12H,3-10,13-22H2,1-2H3/p+1.
What are the key properties of 3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium?
3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 349.63 g/mol, XLogP of 6.45, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-octadec-9-enyl-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 54336300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).