dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide

C15H18BrNO4 — CID 10473429

IUPACdimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide
SMILESCOC(=O)[C@H]1CC=C([n+]2ccccc2)C[C@@H]1C(=O)OC.[Br-]
InChIInChI=1S/C15H18NO4.BrH/c1-19-14(17)12-7-6-11(10-13(12)15(18)20-2)16-8-4-3-5-9-16;/h3-6,8-9,12-13H,7,10H2,1-2H3;1H/q+1;/p-1/t12-,13-;/m0./s1
InChIKeyFSTNFEFWQLZLCH-QNTKWALQSA-M
MW356.22 g/mol
LogP-1.81
Rot. Bonds3

About dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide

dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide (PubChem CID 10473429) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide.

Molecular Properties

Compound Namedimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide
PubChem CID10473429
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Namedimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide
SMILESCOC(=O)[C@H]1CC=C([n+]2ccccc2)C[C@@H]1C(=O)OC.[Br-]
InChIInChI=1S/C15H18NO4.BrH/c1-19-14(17)12-7-6-11(10-13(12)15(18)20-2)16-8-4-3-5-9-16;/h3-6,8-9,12-13H,7,10H2,1-2H3;1H/q+1;/p-1/t12-,13-;/m0./s1
InChIKeyFSTNFEFWQLZLCH-QNTKWALQSA-M
XLogP-1.81
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 5-1.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
CID 14979769
(1R,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylic acid
CID 102094924
methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide
CID 10108684
dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
CID 10571167
methyl 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate hexafluorophosphate
CID 10428772
2-[(4S,5S)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
CID 102426654
2-[(4R,5R)-4,5-bis(methoxycarbonyl)cyclohexen-1-yl]acetic acid
CID 102426655
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide?
The IUPAC name of dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide (CID 10473429) is dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide.
What is the SMILES notation for dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide?
The canonical SMILES for dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide is COC(=O)[C@H]1CC=C([n+]2ccccc2)C[C@@H]1C(=O)OC.[Br-].
What is the InChIKey of dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide?
The InChIKey is FSTNFEFWQLZLCH-QNTKWALQSA-M. The full InChI is InChI=1S/C15H18NO4.BrH/c1-19-14(17)12-7-6-11(10-13(12)15(18)20-2)16-8-4-3-5-9-16;/h3-6,8-9,12-13H,7,10H2,1-2H3;1H/q+1;/p-1/t12-,13-;/m0./s1.
What are the key properties of dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide?
dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide has a molecular weight of 356.22 g/mol, XLogP of -1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide is sourced from PubChem (CID 10473429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).