lithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate

C14H25LiN2O4 — CID 101286301

IUPAClithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate
SMILESC/C=C/CCCCC([O-])=NCN(CC(=O)O)CC(C)O.[Li+]
InChIInChI=1S/C14H26N2O4.Li/c1-3-4-5-6-7-8-13(18)15-11-16(9-12(2)17)10-14(19)20;/h3-4,12,17H,5-11H2,1-2H3,(H,15,18)(H,19,20);/q;+1/p-1/b4-3+;
InChIKeyKCMSQEPVDUCJKU-BJILWQEISA-M
MW292.30 g/mol
LogP-2.39
Rot. Bonds11

About lithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate

lithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate (PubChem CID 101286301) has the molecular formula C14H25LiN2O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is lithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate.

Molecular Properties

Compound Namelithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate
PubChem CID101286301
Molecular FormulaC14H25LiN2O4
Molecular Weight292.30 g/mol
Exact Mass292.20
IUPAC Namelithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate
SMILESC/C=C/CCCCC([O-])=NCN(CC(=O)O)CC(C)O.[Li+]
InChIInChI=1S/C14H26N2O4.Li/c1-3-4-5-6-7-8-13(18)15-11-16(9-12(2)17)10-14(19)20;/h3-4,12,17H,5-11H2,1-2H3,(H,15,18)(H,19,20);/q;+1/p-1/b4-3+;
InChIKeyKCMSQEPVDUCJKU-BJILWQEISA-M
XLogP-2.39
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-2.39
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 lithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate?
The IUPAC name of lithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate (CID 101286301) is lithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate.
What is the SMILES notation for lithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate?
The canonical SMILES for lithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate is C/C=C/CCCCC([O-])=NCN(CC(=O)O)CC(C)O.[Li+].
What is the InChIKey of lithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate?
The InChIKey is KCMSQEPVDUCJKU-BJILWQEISA-M. The full InChI is InChI=1S/C14H26N2O4.Li/c1-3-4-5-6-7-8-13(18)15-11-16(9-12(2)17)10-14(19)20;/h3-4,12,17H,5-11H2,1-2H3,(H,15,18)(H,19,20);/q;+1/p-1/b4-3+;.
What are the key properties of lithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate?
lithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate has a molecular weight of 292.30 g/mol, XLogP of -2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate is sourced from PubChem (CID 101286301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).