(1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide

C14H16BrNO4 — CID 10617245

IUPAC(1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide
SMILESCC1=C([n+]2ccccc2)C[C@@H](C(=O)O)[C@@H](C(=O)O)C1.[Br-]
InChIInChI=1S/C14H15NO4.BrH/c1-9-7-10(13(16)17)11(14(18)19)8-12(9)15-5-3-2-4-6-15;/h2-6,10-11H,7-8H2,1H3,(H-,16,17,18,19);1H/t10-,11+;/m0./s1
InChIKeyVEHQEVGPWPDLQX-VZXYPILPSA-N
MW342.19 g/mol
LogP-1.60
Rot. Bonds3

About (1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide

(1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide (PubChem CID 10617245) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is (1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide.

Molecular Properties

Compound Name(1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide
PubChem CID10617245
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name(1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide
SMILESCC1=C([n+]2ccccc2)C[C@@H](C(=O)O)[C@@H](C(=O)O)C1.[Br-]
InChIInChI=1S/C14H15NO4.BrH/c1-9-7-10(13(16)17)11(14(18)19)8-12(9)15-5-3-2-4-6-15;/h2-6,10-11H,7-8H2,1H3,(H-,16,17,18,19);1H/t10-,11+;/m0./s1
InChIKeyVEHQEVGPWPDLQX-VZXYPILPSA-N
XLogP-1.60
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide with MolForge

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Related Compounds

dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
CID 10571167
(1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide
CID 10806153
(1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid
CID 102094924
(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 744231
(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842157
(1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1139576
6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151206802
3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 23910468
(1S,6R)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 27474525
(1R,6S)-3,4-dimethyl-6-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 27474537
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
CID 14979769

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide?
The IUPAC name of (1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide (CID 10617245) is (1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide.
What is the SMILES notation for (1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide?
The canonical SMILES for (1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide is CC1=C([n+]2ccccc2)C[C@@H](C(=O)O)[C@@H](C(=O)O)C1.[Br-].
What is the InChIKey of (1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide?
The InChIKey is VEHQEVGPWPDLQX-VZXYPILPSA-N. The full InChI is InChI=1S/C14H15NO4.BrH/c1-9-7-10(13(16)17)11(14(18)19)8-12(9)15-5-3-2-4-6-15;/h2-6,10-11H,7-8H2,1H3,(H-,16,17,18,19);1H/t10-,11+;/m0./s1.
What are the key properties of (1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide?
(1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide has a molecular weight of 342.19 g/mol, XLogP of -1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide is sourced from PubChem (CID 10617245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).