dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate

C16H20NO4+ — CID 10571167

IUPACdimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC(C)=C([n+]2ccccc2)C[C@@H]1C(=O)OC
InChIInChI=1S/C16H20NO4/c1-11-9-12(15(18)20-2)13(16(19)21-3)10-14(11)17-7-5-4-6-8-17/h4-8,12-13H,9-10H2,1-3H3/q+1/t12-,13-/m0/s1
InChIKeyQNXQATRCLRXBNM-STQMWFEESA-N
MW290.34 g/mol
LogP1.58
Rot. Bonds3

About dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate

dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 10571167) has the molecular formula C16H20NO4+ and a molecular weight of 290.34 g/mol. Its IUPAC name is dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID10571167
Molecular FormulaC16H20NO4+
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Namedimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC(C)=C([n+]2ccccc2)C[C@@H]1C(=O)OC
InChIInChI=1S/C16H20NO4/c1-11-9-12(15(18)20-2)13(16(19)21-3)10-14(11)17-7-5-4-6-8-17/h4-8,12-13H,9-10H2,1-3H3/q+1/t12-,13-/m0/s1
InChIKeyQNXQATRCLRXBNM-STQMWFEESA-N
XLogP1.58
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.58
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
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
dimethyl (1S,2S)-4-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate bromide
CID 10473429
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 4-pyridin-1-ium-1-ylcyclohex-3-ene-1-carboxylate bromide
CID 10108684
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl 1,2,3,4-tetrahydrodibenzo-p-dioxin-2,3-dicarboxylate
CID 134913080
6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2867460
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
tetramethyl 11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
CID 14784377

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate (CID 10571167) is dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate is COC(=O)[C@H]1CC(C)=C([n+]2ccccc2)C[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is QNXQATRCLRXBNM-STQMWFEESA-N. The full InChI is InChI=1S/C16H20NO4/c1-11-9-12(15(18)20-2)13(16(19)21-3)10-14(11)17-7-5-4-6-8-17/h4-8,12-13H,9-10H2,1-3H3/q+1/t12-,13-/m0/s1.
What are the key properties of dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1S,2S)-4-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 290.34 g/mol, XLogP of 1.58, 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-methyl-5-pyridin-1-ium-1-ylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 10571167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).