lithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate

C15H27LiN2O4 — CID 101286362

IUPAClithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
SMILESC=CCCCCCC([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;/h4,12-13,18H,1,5-11H2,2-3H3,(H,16,19)(H,20,21);/q;+1/p-1
InChIKeyFGYZYXFKHDJZDL-UHFFFAOYSA-M
MW306.33 g/mol
LogP-2.00
Rot. Bonds12

About lithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate

lithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate (PubChem CID 101286362) has the molecular formula C15H27LiN2O4 and a molecular weight of 306.33 g/mol. Its IUPAC name is lithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate.

Molecular Properties

Compound Namelithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
PubChem CID101286362
Molecular FormulaC15H27LiN2O4
Molecular Weight306.33 g/mol
Exact Mass306.21
IUPAC Namelithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
SMILESC=CCCCCCC([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;/h4,12-13,18H,1,5-11H2,2-3H3,(H,16,19)(H,20,21);/q;+1/p-1
InChIKeyFGYZYXFKHDJZDL-UHFFFAOYSA-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 ≤ 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 N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate?
The IUPAC name of lithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate (CID 101286362) is lithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate.
What is the SMILES notation for lithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate?
The canonical SMILES for lithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate is C=CCCCCCC([O-])=NCN(CC(C)O)C(C)C(=O)O.[Li+].
What is the InChIKey of lithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate?
The InChIKey is FGYZYXFKHDJZDL-UHFFFAOYSA-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;/h4,12-13,18H,1,5-11H2,2-3H3,(H,16,19)(H,20,21);/q;+1/p-1.
What are the key properties of lithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate?
lithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate has a molecular weight of 306.33 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 lithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate is sourced from PubChem (CID 101286362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).