sodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate

C15H27N2NaO4 — CID 101286355

IUPACsodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate
SMILESC/C=C/CCCCC([O-])=NCN(CCCO)C(C)C(=O)O.[Na+]
InChIInChI=1S/C15H28N2O4.Na/c1-3-4-5-6-7-9-14(19)16-12-17(10-8-11-18)13(2)15(20)21;/h3-4,13,18H,5-12H2,1-2H3,(H,16,19)(H,20,21);/q;+1/p-1/b4-3+;
InChIKeyJRWFGXDKFAHIDZ-BJILWQEISA-M
MW322.38 g/mol
LogP-2.00
Rot. Bonds12

About sodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate

sodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate (PubChem CID 101286355) has the molecular formula C15H27N2NaO4 and a molecular weight of 322.38 g/mol. Its IUPAC name is sodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate.

Molecular Properties

Compound Namesodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate
PubChem CID101286355
Molecular FormulaC15H27N2NaO4
Molecular Weight322.38 g/mol
Exact Mass322.19
IUPAC Namesodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate
SMILESC/C=C/CCCCC([O-])=NCN(CCCO)C(C)C(=O)O.[Na+]
InChIInChI=1S/C15H28N2O4.Na/c1-3-4-5-6-7-9-14(19)16-12-17(10-8-11-18)13(2)15(20)21;/h3-4,13,18H,5-12H2,1-2H3,(H,16,19)(H,20,21);/q;+1/p-1/b4-3+;
InChIKeyJRWFGXDKFAHIDZ-BJILWQEISA-M
XLogP-2.00
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate?
The IUPAC name of sodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate (CID 101286355) is sodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate.
What is the SMILES notation for sodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate?
The canonical SMILES for sodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate is C/C=C/CCCCC([O-])=NCN(CCCO)C(C)C(=O)O.[Na+].
What is the InChIKey of sodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate?
The InChIKey is JRWFGXDKFAHIDZ-BJILWQEISA-M. The full InChI is InChI=1S/C15H28N2O4.Na/c1-3-4-5-6-7-9-14(19)16-12-17(10-8-11-18)13(2)15(20)21;/h3-4,13,18H,5-12H2,1-2H3,(H,16,19)(H,20,21);/q;+1/p-1/b4-3+;.
What are the key properties of sodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate?
sodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate has a molecular weight of 322.38 g/mol, XLogP of -2.00, 12 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(3-hydroxypropyl)amino]methyl]oct-6-enimidate is sourced from PubChem (CID 101286355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).