9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid

C14H23N2O3+ — CID 71532263

IUPAC9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid
SMILESCc1n(CCCCCC(=O)CCC(=O)O)cc[n+]1C
InChIInChI=1S/C14H22N2O3/c1-12-15(2)10-11-16(12)9-5-3-4-6-13(17)7-8-14(18)19/h10-11H,3-9H2,1-2H3/p+1
InChIKeyCSZNJRYYTFIQBP-UHFFFAOYSA-O
MW267.35 g/mol
LogP1.62
Rot. Bonds9

About 9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid

9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid (PubChem CID 71532263) has the molecular formula C14H23N2O3+ and a molecular weight of 267.35 g/mol. Its IUPAC name is 9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid.

Molecular Properties

Compound Name9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid
PubChem CID71532263
Molecular FormulaC14H23N2O3+
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid
SMILESCc1n(CCCCCC(=O)CCC(=O)O)cc[n+]1C
InChIInChI=1S/C14H22N2O3/c1-12-15(2)10-11-16(12)9-5-3-4-6-13(17)7-8-14(18)19/h10-11H,3-9H2,1-2H3/p+1
InChIKeyCSZNJRYYTFIQBP-UHFFFAOYSA-O
XLogP1.62
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
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-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium
CID 102311499
N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide
CID 158618220
1-butyl-2,3-dimethylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 123134715
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate
CID 173015373
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl-diphenylphosphane
CID 101461255
2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde
CID 87431121

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid?
The IUPAC name of 9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid (CID 71532263) is 9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid.
What is the SMILES notation for 9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid?
The canonical SMILES for 9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid is Cc1n(CCCCCC(=O)CCC(=O)O)cc[n+]1C.
What is the InChIKey of 9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid?
The InChIKey is CSZNJRYYTFIQBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22N2O3/c1-12-15(2)10-11-16(12)9-5-3-4-6-13(17)7-8-14(18)19/h10-11H,3-9H2,1-2H3/p+1.
What are the key properties of 9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid?
9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid has a molecular weight of 267.35 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononanoic acid is sourced from PubChem (CID 71532263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).