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

C16H29LiN2O4 — CID 101286539

IUPAClithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate
SMILESCCCC/C=C/C/C([O-])=N/CCN(CC(C)O)C(C)C(=O)O.[Li+]
InChIInChI=1S/C16H30N2O4.Li/c1-4-5-6-7-8-9-15(20)17-10-11-18(12-13(2)19)14(3)16(21)22;/h7-8,13-14,19H,4-6,9-12H2,1-3H3,(H,17,20)(H,21,22);/q;+1/p-1/b8-7+;
InChIKeyRBCKFDKNEMFKPC-USRGLUTNSA-M
MW320.36 g/mol
LogP-1.96
Rot. Bonds12

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

lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate (PubChem CID 101286539) has the molecular formula C16H29LiN2O4 and a molecular weight of 320.36 g/mol. Its IUPAC name is lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate.

Molecular Properties

Compound Namelithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate
PubChem CID101286539
Molecular FormulaC16H29LiN2O4
Molecular Weight320.36 g/mol
Exact Mass320.23
IUPAC Namelithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate
SMILESCCCC/C=C/C/C([O-])=N/CCN(CC(C)O)C(C)C(=O)O.[Li+]
InChIInChI=1S/C16H30N2O4.Li/c1-4-5-6-7-8-9-15(20)17-10-11-18(12-13(2)19)14(3)16(21)22;/h7-8,13-14,19H,4-6,9-12H2,1-3H3,(H,17,20)(H,21,22);/q;+1/p-1/b8-7+;
InChIKeyRBCKFDKNEMFKPC-USRGLUTNSA-M
XLogP-1.96
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 5-1.96
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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Related Compounds

lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286542
potassium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286510
sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate
CID 101286171
lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-4-enimidate
CID 101286359
calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate
CID 101286611
sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate
CID 101286345
potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286522
sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate
CID 101286466
2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid
CID 101286107
lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate
CID 101286122
calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate
CID 101286558
sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286350

Frequently Asked Questions

What is the IUPAC name of lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate?
The IUPAC name of lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate (CID 101286539) is lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate.
What is the SMILES notation for lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate?
The canonical SMILES for lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate is CCCC/C=C/C/C([O-])=N/CCN(CC(C)O)C(C)C(=O)O.[Li+].
What is the InChIKey of lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate?
The InChIKey is RBCKFDKNEMFKPC-USRGLUTNSA-M. The full InChI is InChI=1S/C16H30N2O4.Li/c1-4-5-6-7-8-9-15(20)17-10-11-18(12-13(2)19)14(3)16(21)22;/h7-8,13-14,19H,4-6,9-12H2,1-3H3,(H,17,20)(H,21,22);/q;+1/p-1/b8-7+;.
What are the key properties of lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate?
lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate has a molecular weight of 320.36 g/mol, XLogP of -1.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate is sourced from PubChem (CID 101286539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).