sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide

C17H20NNaO5 — CID 161106922

IUPACsodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide
SMILESCc1ccc(C(=O)O)cc1C.Cc1ccc(C(=O)O)cc1N.[Na+].[OH-]
InChIInChI=1S/C9H10O2.C8H9NO2.Na.H2O/c1-6-3-4-8(9(10)11)5-7(6)2;1-5-2-3-6(8(10)11)4-7(5)9;;/h3-5H,1-2H3,(H,10,11);2-4H,9H2,1H3,(H,10,11);;1H2/q;;+1;/p-1
InChIKeyUJECWCWTPTYNMK-UHFFFAOYSA-M
MW341.34 g/mol
LogP0.10
Rot. Bonds2

About sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide

sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide (PubChem CID 161106922) has the molecular formula C17H20NNaO5 and a molecular weight of 341.34 g/mol. Its IUPAC name is sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide
PubChem CID161106922
Molecular FormulaC17H20NNaO5
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Namesodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide
SMILESCc1ccc(C(=O)O)cc1C.Cc1ccc(C(=O)O)cc1N.[Na+].[OH-]
InChIInChI=1S/C9H10O2.C8H9NO2.Na.H2O/c1-6-3-4-8(9(10)11)5-7(6)2;1-5-2-3-6(8(10)11)4-7(5)9;;/h3-5H,1-2H3,(H,10,11);2-4H,9H2,1H3,(H,10,11);;1H2/q;;+1;/p-1
InChIKeyUJECWCWTPTYNMK-UHFFFAOYSA-M
XLogP0.10
TPSA130.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 63117351
4-amino-3-hydroxybenzoic acid;4-amino-3-methylbenzoic acid
CID 70365810
3-amino-N-tert-butyl-4-methylbenzamide
CID 12607979
2-methylaniline;terephthalic acid
CID 174605990
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
4-(3,4-dimethylanilino)benzoic acid
CID 62230347
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
3-amino-4-hydroxybenzoic acid
CID 161134080
3-amino-4-bromo-5-methylbenzoic acid
CID 84693225
4-(3,4-dimethylanilino)-3-methylbenzoic acid
CID 63538637
3-amino-4-methyl-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 82724682
(3-amino-4-methylphenyl)-(4-methoxy-3,5-dimethylphenyl)methanone
CID 83068741

Frequently Asked Questions

What is the IUPAC name of sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide?
The IUPAC name of sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide (CID 161106922) is sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide.
What is the SMILES notation for sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide?
The canonical SMILES for sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide is Cc1ccc(C(=O)O)cc1C.Cc1ccc(C(=O)O)cc1N.[Na+].[OH-].
What is the InChIKey of sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide?
The InChIKey is UJECWCWTPTYNMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O2.C8H9NO2.Na.H2O/c1-6-3-4-8(9(10)11)5-7(6)2;1-5-2-3-6(8(10)11)4-7(5)9;;/h3-5H,1-2H3,(H,10,11);2-4H,9H2,1H3,(H,10,11);;1H2/q;;+1;/p-1.
What are the key properties of sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide?
sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide has a molecular weight of 341.34 g/mol, XLogP of 0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide is sourced from PubChem (CID 161106922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).