sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate

C19H30NNaO3 — CID 23692775

IUPACsodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate
SMILESCCCCCCCCCc1ccc(O)c(CN(C)CC(=O)[O-])c1.[Na+]
InChIInChI=1S/C19H31NO3.Na/c1-3-4-5-6-7-8-9-10-16-11-12-18(21)17(13-16)14-20(2)15-19(22)23;/h11-13,21H,3-10,14-15H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyXKGBTJJNMMJRDL-UHFFFAOYSA-M
MW343.44 g/mol
LogP-0.13
Rot. Bonds12

About sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate

sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate (PubChem CID 23692775) has the molecular formula C19H30NNaO3 and a molecular weight of 343.44 g/mol. Its IUPAC name is sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate.

Molecular Properties

Compound Namesodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate
PubChem CID23692775
Molecular FormulaC19H30NNaO3
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Namesodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate
SMILESCCCCCCCCCc1ccc(O)c(CN(C)CC(=O)[O-])c1.[Na+]
InChIInChI=1S/C19H31NO3.Na/c1-3-4-5-6-7-8-9-10-16-11-12-18(21)17(13-16)14-20(2)15-19(22)23;/h11-13,21H,3-10,14-15H2,1-2H3,(H,22,23);/q;+1/p-1
InChIKeyXKGBTJJNMMJRDL-UHFFFAOYSA-M
XLogP-0.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate?
The IUPAC name of sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate (CID 23692775) is sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate.
What is the SMILES notation for sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate?
The canonical SMILES for sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate is CCCCCCCCCc1ccc(O)c(CN(C)CC(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate?
The InChIKey is XKGBTJJNMMJRDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H31NO3.Na/c1-3-4-5-6-7-8-9-10-16-11-12-18(21)17(13-16)14-20(2)15-19(22)23;/h11-13,21H,3-10,14-15H2,1-2H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate?
sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate has a molecular weight of 343.44 g/mol, XLogP of -0.13, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2-hydroxy-5-nonylphenyl)methyl-methylamino]acetate is sourced from PubChem (CID 23692775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).