sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride

C13H19ClNNaO4 — CID 159793330

IUPACsodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride
SMILESCCC(C)c1cc[n+](C(C)(COO)C(=O)[O-])cc1.[Cl-].[Na+]
InChIInChI=1S/C13H19NO4.ClH.Na/c1-4-10(2)11-5-7-14(8-6-11)13(3,9-18-17)12(15)16;;/h5-8,10H,4,9H2,1-3H3,(H-,15,16,17);1H;/q;;+1/p-1
InChIKeyGWDXJSGVCDETGP-UHFFFAOYSA-M
MW311.74 g/mol
LogP-5.55
Rot. Bonds6

About sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride

sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride (PubChem CID 159793330) has the molecular formula C13H19ClNNaO4 and a molecular weight of 311.74 g/mol. Its IUPAC name is sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride.

Molecular Properties

Compound Namesodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride
PubChem CID159793330
Molecular FormulaC13H19ClNNaO4
Molecular Weight311.74 g/mol
Exact Mass311.09
IUPAC Namesodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride
SMILESCCC(C)c1cc[n+](C(C)(COO)C(=O)[O-])cc1.[Cl-].[Na+]
InChIInChI=1S/C13H19NO4.ClH.Na/c1-4-10(2)11-5-7-14(8-6-11)13(3,9-18-17)12(15)16;;/h5-8,10H,4,9H2,1-3H3,(H-,15,16,17);1H;/q;;+1/p-1
InChIKeyGWDXJSGVCDETGP-UHFFFAOYSA-M
XLogP-5.55
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 5-5.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoic acid
CID 20676766
sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride
CID 157176252
butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane
CID 54128911
3-(4-butan-2-ylphenoxy)-2-(ethylamino)-2-methylpropanamide
CID 107667956
2,2-dimethylpropyl 4-butan-2-ylbenzenesulfonate
CID 18731090
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
2-[(4-butan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263423
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
(3R)-3-(4-butan-2-ylphenoxy)butanoic acid
CID 107663488
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
ethyl 2-(4-butan-2-ylphenyl)butanoate
CID 10490801

Frequently Asked Questions

What is the IUPAC name of sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride?
The IUPAC name of sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride (CID 159793330) is sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride.
What is the SMILES notation for sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride?
The canonical SMILES for sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride is CCC(C)c1cc[n+](C(C)(COO)C(=O)[O-])cc1.[Cl-].[Na+].
What is the InChIKey of sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride?
The InChIKey is GWDXJSGVCDETGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO4.ClH.Na/c1-4-10(2)11-5-7-14(8-6-11)13(3,9-18-17)12(15)16;;/h5-8,10H,4,9H2,1-3H3,(H-,15,16,17);1H;/q;;+1/p-1.
What are the key properties of sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride?
sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride has a molecular weight of 311.74 g/mol, XLogP of -5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)-3-hydroperoxy-2-methylpropanoate;chloride is sourced from PubChem (CID 159793330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).