potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide

C63H99KN9NaO14 — CID 158500018

IUPACpotassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide
SMILESC.C1CCCCC1.CC(=O)C(C)C[O-].CCN.CCOO.CCn1c(C)c(C)cc(C(=O)NCc2ccccc2)c1=O.CCn1c(C)c(C)cc(C(=O)O)c1=O.[C-]#[N+]CC(=O)NCC.[C-]#[N+]CC(=O)OCC.[C-]#[N+]c1cc(C)c(C)n(CC)c1=O.[K+].[Na+].[OH-]
InChIInChI=1S/C17H20N2O2.C10H12N2O.C10H13NO3.C6H12.C5H8N2O.C5H7NO2.C5H9O2.C2H7N.C2H6O2.CH4.K.Na.H2O/c1-4-19-13(3)12(2)10-15(17(19)21)16(20)18-11-14-8-6-5-7-9-14;1-5-12-8(3)7(2)6-9(11-4)10(12)13;1-4-11-7(3)6(2)5-8(9(11)12)10(13)14;1-2-4-6-5-3-1;1-3-7-5(8)4-6-2;1-3-8-5(7)4-6-2;1-4(3-6)5(2)7;1-2-3;1-2-4-3;;;;/h5-10H,4,11H2,1-3H3,(H,18,20);6H,5H2,1-3H3;5H,4H2,1-3H3,(H,13,14);1-6H2;3-4H2,1H3,(H,7,8);3-4H2,1H3;4H,3H2,1-2H3;2-3H2,1H3;3H,2H2,1H3;1H4;;;1H2/q;;;;;;-1;;;;2*+1;/p-1
InChIKeyHJTTWPPCVGLSJX-UHFFFAOYSA-M
MW1268.62 g/mol
LogP2.99
Rot. Bonds14

About potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide

potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide (PubChem CID 158500018) has the molecular formula C63H99KN9NaO14 and a molecular weight of 1268.62 g/mol. Its IUPAC name is potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide.

Molecular Properties

Compound Namepotassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide
PubChem CID158500018
Molecular FormulaC63H99KN9NaO14
Molecular Weight1268.62 g/mol
Exact Mass1267.68
IUPAC Namepotassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide
SMILESC.C1CCCCC1.CC(=O)C(C)C[O-].CCN.CCOO.CCn1c(C)c(C)cc(C(=O)NCc2ccccc2)c1=O.CCn1c(C)c(C)cc(C(=O)O)c1=O.[C-]#[N+]CC(=O)NCC.[C-]#[N+]CC(=O)OCC.[C-]#[N+]c1cc(C)c(C)n(CC)c1=O.[K+].[Na+].[OH-]
InChIInChI=1S/C17H20N2O2.C10H12N2O.C10H13NO3.C6H12.C5H8N2O.C5H7NO2.C5H9O2.C2H7N.C2H6O2.CH4.K.Na.H2O/c1-4-19-13(3)12(2)10-15(17(19)21)16(20)18-11-14-8-6-5-7-9-14;1-5-12-8(3)7(2)6-9(11-4)10(12)13;1-4-11-7(3)6(2)5-8(9(11)12)10(13)14;1-2-4-6-5-3-1;1-3-7-5(8)4-6-2;1-3-8-5(7)4-6-2;1-4(3-6)5(2)7;1-2-3;1-2-4-3;;;;/h5-10H,4,11H2,1-3H3,(H,18,20);6H,5H2,1-3H3;5H,4H2,1-3H3,(H,13,14);1-6H2;3-4H2,1H3,(H,7,8);3-4H2,1H3;4H,3H2,1-2H3;2-3H2,1H3;3H,2H2,1H3;1H4;;;1H2/q;;;;;;-1;;;;2*+1;/p-1
InChIKeyHJTTWPPCVGLSJX-UHFFFAOYSA-M
XLogP2.99
TPSA326.49 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001268.62
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide?
The IUPAC name of potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide (CID 158500018) is potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide.
What is the SMILES notation for potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide?
The canonical SMILES for potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide is C.C1CCCCC1.CC(=O)C(C)C[O-].CCN.CCOO.CCn1c(C)c(C)cc(C(=O)NCc2ccccc2)c1=O.CCn1c(C)c(C)cc(C(=O)O)c1=O.[C-]#[N+]CC(=O)NCC.[C-]#[N+]CC(=O)OCC.[C-]#[N+]c1cc(C)c(C)n(CC)c1=O.[K+].[Na+].[OH-].
What is the InChIKey of potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide?
The InChIKey is HJTTWPPCVGLSJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N2O2.C10H12N2O.C10H13NO3.C6H12.C5H8N2O.C5H7NO2.C5H9O2.C2H7N.C2H6O2.CH4.K.Na.H2O/c1-4-19-13(3)12(2)10-15(17(19)21)16(20)18-11-14-8-6-5-7-9-14;1-5-12-8(3)7(2)6-9(11-4)10(12)13;1-4-11-7(3)6(2)5-8(9(11)12)10(13)14;1-2-4-6-5-3-1;1-3-7-5(8)4-6-2;1-3-8-5(7)4-6-2;1-4(3-6)5(2)7;1-2-3;1-2-4-3;;;;/h5-10H,4,11H2,1-3H3,(H,18,20);6H,5H2,1-3H3;5H,4H2,1-3H3,(H,13,14);1-6H2;3-4H2,1H3,(H,7,8);3-4H2,1H3;4H,3H2,1-2H3;2-3H2,1H3;3H,2H2,1H3;1H4;;;1H2/q;;;;;;-1;;;;2*+1;/p-1.
What are the key properties of potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide?
potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide has a molecular weight of 1268.62 g/mol, XLogP of 2.99, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;N-benzyl-1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxamide;cyclohexane;ethanamine;1-ethyl-5,6-dimethyl-2-oxopyridine-3-carboxylic acid;N-ethyl-2-isocyanoacetamide;ethyl 2-isocyanoacetate;1-ethyl-3-isocyano-5,6-dimethylpyridin-2-one;hydroperoxyethane;methane;2-methyl-3-oxobutan-1-olate;hydroxide is sourced from PubChem (CID 158500018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).