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

C10H18N2O2 — CID 138678018

IUPAC1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate
SMILESCCCCCN1CC[N+](C)=C1C(=O)[O-]
InChIInChI=1S/C10H18N2O2/c1-3-4-5-6-12-8-7-11(2)9(12)10(13)14/h3-8H2,1-2H3
InChIKeyOCBCUMBIPOCOJH-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.72
Rot. Bonds5

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

1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate (PubChem CID 138678018) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate.

Molecular Properties

Compound Name1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate
PubChem CID138678018
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate
SMILESCCCCCN1CC[N+](C)=C1C(=O)[O-]
InChIInChI=1S/C10H18N2O2/c1-3-4-5-6-12-8-7-11(2)9(12)10(13)14/h3-8H2,1-2H3
InChIKeyOCBCUMBIPOCOJH-UHFFFAOYSA-N
XLogP-0.72
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.72
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-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate
CID 138677948
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-pentyl-2-sulfonylpiperazine
CID 87614096
(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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate?
The IUPAC name of 1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate (CID 138678018) is 1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate.
What is the SMILES notation for 1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate?
The canonical SMILES for 1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate is CCCCCN1CC[N+](C)=C1C(=O)[O-].
What is the InChIKey of 1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate?
The InChIKey is OCBCUMBIPOCOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-3-4-5-6-12-8-7-11(2)9(12)10(13)14/h3-8H2,1-2H3.
What are the key properties of 1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate?
1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate has a molecular weight of 198.27 g/mol, XLogP of -0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate is sourced from PubChem (CID 138678018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).