sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate

C15H27N2NaO4 — CID 101286348

IUPACsodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate
SMILESCC/C=C/CCCC([O-])=NCN(CC(C)O)C(C)C(=O)O.[Na+]
InChIInChI=1S/C15H28N2O4.Na/c1-4-5-6-7-8-9-14(19)16-11-17(10-12(2)18)13(3)15(20)21;/h5-6,12-13,18H,4,7-11H2,1-3H3,(H,16,19)(H,20,21);/q;+1/p-1/b6-5+;
InChIKeyBPOBBFOUXYBLTJ-IPZCTEOASA-M
MW322.38 g/mol
LogP-2.00
Rot. Bonds11

About sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate

sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate (PubChem CID 101286348) has the molecular formula C15H27N2NaO4 and a molecular weight of 322.38 g/mol. Its IUPAC name is sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate.

Molecular Properties

Compound Namesodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate
PubChem CID101286348
Molecular FormulaC15H27N2NaO4
Molecular Weight322.38 g/mol
Exact Mass322.19
IUPAC Namesodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate
SMILESCC/C=C/CCCC([O-])=NCN(CC(C)O)C(C)C(=O)O.[Na+]
InChIInChI=1S/C15H28N2O4.Na/c1-4-5-6-7-8-9-14(19)16-11-17(10-12(2)18)13(3)15(20)21;/h5-6,12-13,18H,4,7-11H2,1-3H3,(H,16,19)(H,20,21);/q;+1/p-1/b6-5+;
InChIKeyBPOBBFOUXYBLTJ-IPZCTEOASA-M
XLogP-2.00
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-2.00
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate 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 (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate?
The IUPAC name of sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate (CID 101286348) is sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate.
What is the SMILES notation for sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate?
The canonical SMILES for sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate is CC/C=C/CCCC([O-])=NCN(CC(C)O)C(C)C(=O)O.[Na+].
What is the InChIKey of sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate?
The InChIKey is BPOBBFOUXYBLTJ-IPZCTEOASA-M. The full InChI is InChI=1S/C15H28N2O4.Na/c1-4-5-6-7-8-9-14(19)16-11-17(10-12(2)18)13(3)15(20)21;/h5-6,12-13,18H,4,7-11H2,1-3H3,(H,16,19)(H,20,21);/q;+1/p-1/b6-5+;.
What are the key properties of sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate?
sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate has a molecular weight of 322.38 g/mol, XLogP of -2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate is sourced from PubChem (CID 101286348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).