dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide

C32H46K2N3NaO11 — CID 159721881

About dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide

dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide (PubChem CID 159721881) has the molecular formula C32H46K2N3NaO11 and a molecular weight of 749.92 g/mol. Its IUPAC name is dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide.

Molecular Properties

• Compound Name: dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide
• PubChem CID: 159721881
• Molecular Formula: C32H46K2N3NaO11
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.23
• IUPAC Name: dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide
• SMILES: C.C.CCOC(=O)C1CNc2ccc(C)cc2O1.Cc1ccc(N)c(O)c1.Cc1ccc2c(c1)OC(C(=O)O)CN2.O=CO[O-].[H-].[K+].[K+].[Na+].[OH-]
• InChI: InChI=1S/C12H15NO3.C10H11NO3.C7H9NO.CH2O3.2CH4.2K.Na.H2O.H/c1-3-15-12(14)11-7-13-9-5-4-8(2)6-10(9)16-11;1-6-2-3-7-8(4-6)14-9(5-11-7)10(12)13;1-5-2-3-6(8)7(9)4-5;2-1-4-3;;;;;;;/h4-6,11,13H,3,7H2,1-2H3;2-4,9,11H,5H2,1H3,(H,12,13);2-4,9H,8H2,1H3;1,3H;2*1H4;;;;1H2;/q;;;;;;3*+1;;-1/p-2
• InChIKey: MIZNGMZLJZVIIV-UHFFFAOYSA-L
• XLogP: -5.08
• TPSA: 231.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	-5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide?

The IUPAC name of dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide (CID 159721881) is dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide.

What is the SMILES notation for dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide?

The canonical SMILES for dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide is C.C.CCOC(=O)C1CNc2ccc(C)cc2O1.Cc1ccc(N)c(O)c1.Cc1ccc2c(c1)OC(C(=O)O)CN2.O=CO[O-].[H-].[K+].[K+].[Na+].[OH-].

What is the InChIKey of dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide?

The InChIKey is MIZNGMZLJZVIIV-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H15NO3.C10H11NO3.C7H9NO.CH2O3.2CH4.2K.Na.H2O.H/c1-3-15-12(14)11-7-13-9-5-4-8(2)6-10(9)16-11;1-6-2-3-7-8(4-6)14-9(5-11-7)10(12)13;1-5-2-3-6(8)7(9)4-5;2-1-4-3;;;;;;;/h4-6,11,13H,3,7H2,1-2H3;2-4,9,11H,5H2,1H3,(H,12,13);2-4,9H,8H2,1H3;1,3H;2*1H4;;;;1H2;/q;;;;;;3*+1;;-1/p-2.

What are the key properties of dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide?

dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide has a molecular weight of 749.92 g/mol, XLogP of -5.08, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;sodium;2-amino-5-methylphenol;ethyl 7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;hydride;methane;7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid;oxido formate;hydroxide is sourced from PubChem (CID 159721881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).