1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate

C12H22N2O2 — CID 138677948

IUPAC1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate
SMILESCCCCCCCN1CC[N+](C)=C1C(=O)[O-]
InChIInChI=1S/C12H22N2O2/c1-3-4-5-6-7-8-14-10-9-13(2)11(14)12(15)16/h3-10H2,1-2H3
InChIKeyCYTKAKVPVLKNPS-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.06
Rot. Bonds7

About 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate

1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate (PubChem CID 138677948) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate.

Molecular Properties

Compound Name1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate
PubChem CID138677948
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate
SMILESCCCCCCCN1CC[N+](C)=C1C(=O)[O-]
InChIInChI=1S/C12H22N2O2/c1-3-4-5-6-7-8-14-10-9-13(2)11(14)12(15)16/h3-10H2,1-2H3
InChIKeyCYTKAKVPVLKNPS-UHFFFAOYSA-N
XLogP0.06
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate
CID 138678018
1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid
CID 138677949
1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine
CID 162358246
1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane
CID 162358295
2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium
CID 22002619
1,3-dioctylimidazolidin-2-one
CID 19987667
3-hydroxy-1-pentylpyrrolidin-2-one
CID 117014185
(1-octadecylpiperazin-2-ylidene)methanone
CID 175240829
1-methyl-3-octadecylimidazol-1-ium-2-carboxylate
CID 152705349
1-decyl-3-hydroxy-1,3-diazinan-2-one
CID 15675482
1-hexylpiperazin-2-one
CID 62311409
1-dodecylpyrrolidin-2-one
CID 70222371

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate?
The IUPAC name of 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate (CID 138677948) is 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate.
What is the SMILES notation for 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate?
The canonical SMILES for 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate is CCCCCCCN1CC[N+](C)=C1C(=O)[O-].
What is the InChIKey of 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate?
The InChIKey is CYTKAKVPVLKNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-3-4-5-6-7-8-14-10-9-13(2)11(14)12(15)16/h3-10H2,1-2H3.
What are the key properties of 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate?
1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 0.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate is sourced from PubChem (CID 138677948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).