sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate

C17H26NNaO3 — CID 23697112

IUPACsodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate
SMILESCCCCCCCc1ccc(O)c(CN(C)CC(=O)[O-])c1.[Na+]
InChIInChI=1S/C17H27NO3.Na/c1-3-4-5-6-7-8-14-9-10-16(19)15(11-14)12-18(2)13-17(20)21;/h9-11,19H,3-8,12-13H2,1-2H3,(H,20,21);/q;+1/p-1
InChIKeyILPHOCQERYNRGI-UHFFFAOYSA-M
MW315.39 g/mol
LogP-0.91
Rot. Bonds10

About sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate

sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate (PubChem CID 23697112) has the molecular formula C17H26NNaO3 and a molecular weight of 315.39 g/mol. Its IUPAC name is sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate.

Molecular Properties

Compound Namesodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate
PubChem CID23697112
Molecular FormulaC17H26NNaO3
Molecular Weight315.39 g/mol
Exact Mass315.18
IUPAC Namesodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate
SMILESCCCCCCCc1ccc(O)c(CN(C)CC(=O)[O-])c1.[Na+]
InChIInChI=1S/C17H27NO3.Na/c1-3-4-5-6-7-8-14-9-10-16(19)15(11-14)12-18(2)13-17(20)21;/h9-11,19H,3-8,12-13H2,1-2H3,(H,20,21);/q;+1/p-1
InChIKeyILPHOCQERYNRGI-UHFFFAOYSA-M
XLogP-0.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 5-0.91
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'}

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Related Compounds

2-[(5-butyl-2-hydroxyphenyl)methyl-methylamino]acetic acid
CID 19814547
2-ethyl-4-heptylphenol
CID 58289223
4-nonyl-2-pentylphenol
CID 86162849
sodium 2-(4-tridecylphenyl)acetate
CID 23717024
4-[(dimethylamino)methyl]-2-octylphenol
CID 70503511
1-[1,1-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
CID 101326365
2-[2,2-dihydroxyethyl-[(2-hydroxy-5-octylphenyl)methyl]amino]ethane-1,1-diol
CID 101326369
2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
CID 101326363
2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid
CID 67635649
2-ethyl-5-nonylphenol
CID 54394722
sodium 4-decylbenzoate
CID 68743346
(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
CID 21424405

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate?
The IUPAC name of sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate (CID 23697112) is sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate.
What is the SMILES notation for sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate?
The canonical SMILES for sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate is CCCCCCCc1ccc(O)c(CN(C)CC(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate?
The InChIKey is ILPHOCQERYNRGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27NO3.Na/c1-3-4-5-6-7-8-14-9-10-16(19)15(11-14)12-18(2)13-17(20)21;/h9-11,19H,3-8,12-13H2,1-2H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate?
sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate has a molecular weight of 315.39 g/mol, XLogP of -0.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(5-heptyl-2-hydroxyphenyl)methyl-methylamino]acetate is sourced from PubChem (CID 23697112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).