sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride

C20H32ClN2NaO3 — CID 157176252

IUPACsodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride
SMILESCCC(C)N1CCCC1=O.CCC(C)c1cc[n+](C(C)C(=O)[O-])cc1.[Cl-].[Na+]
InChIInChI=1S/C12H17NO2.C8H15NO.ClH.Na/c1-4-9(2)11-5-7-13(8-6-11)10(3)12(14)15;1-3-7(2)9-6-4-5-8(9)10;;/h5-10H,4H2,1-3H3;7H,3-6H2,1-2H3;1H;/q;;;+1/p-1
InChIKeyYNBKQNUPZVUPAU-UHFFFAOYSA-M
MW406.93 g/mol
LogP-3.79
Rot. Bonds6

About sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride

sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride (PubChem CID 157176252) has the molecular formula C20H32ClN2NaO3 and a molecular weight of 406.93 g/mol. Its IUPAC name is sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride.

Molecular Properties

Compound Namesodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride
PubChem CID157176252
Molecular FormulaC20H32ClN2NaO3
Molecular Weight406.93 g/mol
Exact Mass406.20
IUPAC Namesodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride
SMILESCCC(C)N1CCCC1=O.CCC(C)c1cc[n+](C(C)C(=O)[O-])cc1.[Cl-].[Na+]
InChIInChI=1S/C12H17NO2.C8H15NO.ClH.Na/c1-4-9(2)11-5-7-13(8-6-11)10(3)12(14)15;1-3-7(2)9-6-4-5-8(9)10;;/h5-10H,4H2,1-3H3;7H,3-6H2,1-2H3;1H;/q;;;+1/p-1
InChIKeyYNBKQNUPZVUPAU-UHFFFAOYSA-M
XLogP-3.79
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.93
LogP ≤ 5-3.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride?
The IUPAC name of sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride (CID 157176252) is sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride.
What is the SMILES notation for sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride?
The canonical SMILES for sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride is CCC(C)N1CCCC1=O.CCC(C)c1cc[n+](C(C)C(=O)[O-])cc1.[Cl-].[Na+].
What is the InChIKey of sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride?
The InChIKey is YNBKQNUPZVUPAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO2.C8H15NO.ClH.Na/c1-4-9(2)11-5-7-13(8-6-11)10(3)12(14)15;1-3-7(2)9-6-4-5-8(9)10;;/h5-10H,4H2,1-3H3;7H,3-6H2,1-2H3;1H;/q;;;+1/p-1.
What are the key properties of sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride?
sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride has a molecular weight of 406.93 g/mol, XLogP of -3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(4-butan-2-ylpyridin-1-ium-1-yl)propanoate;1-butan-2-ylpyrrolidin-2-one;chloride is sourced from PubChem (CID 157176252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).