sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate

C17H33N2NaO4 — CID 101286143

IUPACsodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate
SMILESCCCCCCC/C([O-])=N/CCN(CCCCO)CCC(=O)O.[Na+]
InChIInChI=1S/C17H34N2O4.Na/c1-2-3-4-5-6-9-16(21)18-11-14-19(12-7-8-15-20)13-10-17(22)23;/h20H,2-15H2,1H3,(H,18,21)(H,22,23);/q;+1/p-1
InChIKeyVEMBNIUGTKKJFU-UHFFFAOYSA-M
MW352.45 g/mol
LogP-1.34
Rot. Bonds16

About sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate

sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate (PubChem CID 101286143) has the molecular formula C17H33N2NaO4 and a molecular weight of 352.45 g/mol. Its IUPAC name is sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate.

Molecular Properties

Compound Namesodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate
PubChem CID101286143
Molecular FormulaC17H33N2NaO4
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC Namesodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate
SMILESCCCCCCC/C([O-])=N/CCN(CCCCO)CCC(=O)O.[Na+]
InChIInChI=1S/C17H34N2O4.Na/c1-2-3-4-5-6-9-16(21)18-11-14-19(12-7-8-15-20)13-10-17(22)23;/h20H,2-15H2,1H3,(H,18,21)(H,22,23);/q;+1/p-1
InChIKeyVEMBNIUGTKKJFU-UHFFFAOYSA-M
XLogP-1.34
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

lithium N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]octanimidate
CID 101286103
potassium N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]octanimidate
CID 101286098
lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate
CID 101286122
3-[hexyl(2-hydroxyethyl)amino]propanoic acid
CID 82329561
3-(dioctadecylamino)propanoic acid
CID 101313756
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
CID 90146253
2-[2-hydroxyethyl(icosyl)amino]ethanol;tetradecanoic acid
CID 158492988
2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
CID 90146098
docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
CID 158369485
6-[di(tridecyl)amino]hexanoic acid
CID 101314498
3-[pentyl(propyl)amino]propanoic acid
CID 82328254

Frequently Asked Questions

What is the IUPAC name of sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate?
The IUPAC name of sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate (CID 101286143) is sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate.
What is the SMILES notation for sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate?
The canonical SMILES for sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate is CCCCCCC/C([O-])=N/CCN(CCCCO)CCC(=O)O.[Na+].
What is the InChIKey of sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate?
The InChIKey is VEMBNIUGTKKJFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H34N2O4.Na/c1-2-3-4-5-6-9-16(21)18-11-14-19(12-7-8-15-20)13-10-17(22)23;/h20H,2-15H2,1H3,(H,18,21)(H,22,23);/q;+1/p-1.
What are the key properties of sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate?
sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate has a molecular weight of 352.45 g/mol, XLogP of -1.34, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate is sourced from PubChem (CID 101286143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).