3-dodecyl-4,5-dihydro-1H-imidazol-3-ium

C15H31N2+ — CID 18981726

IUPAC3-dodecyl-4,5-dihydro-1H-imidazol-3-ium
SMILESCCCCCCCCCCCC[N+]1=CNCC1
InChIInChI=1S/C15H30N2/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17/h15H,2-14H2,1H3/p+1
InChIKeyNCBISIFFSNXYQJ-UHFFFAOYSA-O
MW239.43 g/mol
LogP3.55
Rot. Bonds11

About 3-dodecyl-4,5-dihydro-1H-imidazol-3-ium

3-dodecyl-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 18981726) has the molecular formula C15H31N2+ and a molecular weight of 239.43 g/mol. Its IUPAC name is 3-dodecyl-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-dodecyl-4,5-dihydro-1H-imidazol-3-ium
PubChem CID18981726
Molecular FormulaC15H31N2+
Molecular Weight239.43 g/mol
Exact Mass239.25
IUPAC Name3-dodecyl-4,5-dihydro-1H-imidazol-3-ium
SMILESCCCCCCCCCCCC[N+]1=CNCC1
InChIInChI=1S/C15H30N2/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17/h15H,2-14H2,1H3/p+1
InChIKeyNCBISIFFSNXYQJ-UHFFFAOYSA-O
XLogP3.55
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-nonadecyl-4,5-dihydro-1H-imidazol-3-ium;pentan-1-amine;chloride
CID 70272813
1-dodecyl-4-methyl-3,4-dihydro-2H-pyrrol-1-ium
CID 175583479
1-dodecyl-6,7-dihydro-3H-purin-1-ium
CID 173190763
3-[1-(2-methylphenyl)tridecyl]-4,5-dihydro-1H-imidazol-3-ium
CID 139392233
1,3-didodecyl-4,5-dihydroimidazol-1-ium
CID 91234193
1-ethyl-3-nonadecyl-4,5-dihydroimidazol-3-ium;heptadecane;bromide
CID 67791889
3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-3-methylnonadec-4-en-1-amine
CID 54025089
heptadecane;hydrazine
CID 174880698
methanamine;tris(octane)
CID 173014836
decane;methanamine
CID 159574300
methanamine;octane
CID 174301406
methanamine;nonane
CID 155694820

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 3-dodecyl-4,5-dihydro-1H-imidazol-3-ium (CID 18981726) is 3-dodecyl-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 3-dodecyl-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 3-dodecyl-4,5-dihydro-1H-imidazol-3-ium is CCCCCCCCCCCC[N+]1=CNCC1.
What is the InChIKey of 3-dodecyl-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is NCBISIFFSNXYQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H30N2/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17/h15H,2-14H2,1H3/p+1.
What are the key properties of 3-dodecyl-4,5-dihydro-1H-imidazol-3-ium?
3-dodecyl-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 239.43 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 18981726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).