lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate

C15H27LiN2O4 — CID 101286358

IUPAClithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate
SMILESCCCC/C=C/CC([O-])=NCN(CC(C)O)C(C)C(=O)O.[Li+]
InChIInChI=1S/C15H28N2O4.Li/c1-4-5-6-7-8-9-14(19)16-11-17(10-12(2)18)13(3)15(20)21;/h7-8,12-13,18H,4-6,9-11H2,1-3H3,(H,16,19)(H,20,21);/q;+1/p-1/b8-7+;
InChIKeyRUCWMIHWJRKWKL-USRGLUTNSA-M
MW306.33 g/mol
LogP-2.00
Rot. Bonds11

About lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate

lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate (PubChem CID 101286358) has the molecular formula C15H27LiN2O4 and a molecular weight of 306.33 g/mol. Its IUPAC name is lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate.

Molecular Properties

Compound Namelithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate
PubChem CID101286358
Molecular FormulaC15H27LiN2O4
Molecular Weight306.33 g/mol
Exact Mass306.21
IUPAC Namelithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate
SMILESCCCC/C=C/CC([O-])=NCN(CC(C)O)C(C)C(=O)O.[Li+]
InChIInChI=1S/C15H28N2O4.Li/c1-4-5-6-7-8-9-14(19)16-11-17(10-12(2)18)13(3)15(20)21;/h7-8,12-13,18H,4-6,9-11H2,1-3H3,(H,16,19)(H,20,21);/q;+1/p-1/b8-7+;
InChIKeyRUCWMIHWJRKWKL-USRGLUTNSA-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 ≤ 500306.33
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 lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate?
The IUPAC name of lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate (CID 101286358) is lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate.
What is the SMILES notation for lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate?
The canonical SMILES for lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate is CCCC/C=C/CC([O-])=NCN(CC(C)O)C(C)C(=O)O.[Li+].
What is the InChIKey of lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate?
The InChIKey is RUCWMIHWJRKWKL-USRGLUTNSA-M. The full InChI is InChI=1S/C15H28N2O4.Li/c1-4-5-6-7-8-9-14(19)16-11-17(10-12(2)18)13(3)15(20)21;/h7-8,12-13,18H,4-6,9-11H2,1-3H3,(H,16,19)(H,20,21);/q;+1/p-1/b8-7+;.
What are the key properties of lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate?
lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate has a molecular weight of 306.33 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 lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate is sourced from PubChem (CID 101286358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).