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

C13H14BrNO4 — CID 10806153

IUPAC(1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide
SMILESO=C(O)[C@H]1CC=C([n+]2ccccc2)C[C@H]1C(=O)O.[Br-]
InChIInChI=1S/C13H13NO4.BrH/c15-12(16)10-5-4-9(8-11(10)13(17)18)14-6-2-1-3-7-14;/h1-4,6-7,10-11H,5,8H2,(H-,15,16,17,18);1H/t10-,11+;/m0./s1
InChIKeyHLYYXQUMELRJCS-VZXYPILPSA-N
MW328.16 g/mol
LogP-1.99
Rot. Bonds3

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

(1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide (PubChem CID 10806153) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is (1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide.

Molecular Properties

Compound Name(1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide
PubChem CID10806153
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name(1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide
SMILESO=C(O)[C@H]1CC=C([n+]2ccccc2)C[C@H]1C(=O)O.[Br-]
InChIInChI=1S/C13H13NO4.BrH/c15-12(16)10-5-4-9(8-11(10)13(17)18)14-6-2-1-3-7-14;/h1-4,6-7,10-11H,5,8H2,(H-,15,16,17,18);1H/t10-,11+;/m0./s1
InChIKeyHLYYXQUMELRJCS-VZXYPILPSA-N
XLogP-1.99
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid
CID 102094924
dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide
CID 10473429
dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
CID 14979769
(1R,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide
CID 10617245
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
(1S,2S)-4-propan-2-ylcyclohex-4-ene-1,2-dicarboxylic acid
CID 792887
methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide
CID 10108684
4-trichlorosilylcyclohex-4-ene-1,2-dicarboxylic acid
CID 70460197
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
(1S,6S)-4-chloro-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 801233
dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
CID 10571167

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide?
The IUPAC name of (1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide (CID 10806153) is (1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide.
What is the SMILES notation for (1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide?
The canonical SMILES for (1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide is O=C(O)[C@H]1CC=C([n+]2ccccc2)C[C@H]1C(=O)O.[Br-].
What is the InChIKey of (1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide?
The InChIKey is HLYYXQUMELRJCS-VZXYPILPSA-N. The full InChI is InChI=1S/C13H13NO4.BrH/c15-12(16)10-5-4-9(8-11(10)13(17)18)14-6-2-1-3-7-14;/h1-4,6-7,10-11H,5,8H2,(H-,15,16,17,18);1H/t10-,11+;/m0./s1.
What are the key properties of (1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide?
(1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide has a molecular weight of 328.16 g/mol, XLogP of -1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid bromide is sourced from PubChem (CID 10806153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).