lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate

C16H29LiN2O4 — CID 101286542

IUPAClithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate
SMILESC/C=C/CCCC/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;/h4-5,13-14,19H,6-12H2,1-3H3,(H,17,20)(H,21,22);/q;+1/p-1/b5-4+;
InChIKeyMNSYUOULLQGOTQ-FXRZFVDSSA-M
MW320.36 g/mol
LogP-1.96
Rot. Bonds12

About lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate

lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate (PubChem CID 101286542) 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-6-enimidate.

Molecular Properties

Compound Namelithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate
PubChem CID101286542
Molecular FormulaC16H29LiN2O4
Molecular Weight320.36 g/mol
Exact Mass320.23
IUPAC Namelithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate
SMILESC/C=C/CCCC/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;/h4-5,13-14,19H,6-12H2,1-3H3,(H,17,20)(H,21,22);/q;+1/p-1/b5-4+;
InChIKeyMNSYUOULLQGOTQ-FXRZFVDSSA-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-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate
CID 101286301
potassium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate
CID 101286327
potassium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate
CID 101286329
potassium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate
CID 101286341
sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate
CID 101286348
sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate
CID 101286349
sodium (E)-N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate
CID 101286355
lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate
CID 101286358
lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-4-enimidate
CID 101286359
lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-5-enimidate
CID 101286360
lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-6-enimidate
CID 101286361
lithium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286362

Frequently Asked Questions

What is the IUPAC name of lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate?
The IUPAC name of lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate (CID 101286542) is lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate.
What is the SMILES notation for lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate?
The canonical SMILES for lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate is C/C=C/CCCC/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-6-enimidate?
The InChIKey is MNSYUOULLQGOTQ-FXRZFVDSSA-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;/h4-5,13-14,19H,6-12H2,1-3H3,(H,17,20)(H,21,22);/q;+1/p-1/b5-4+;.
What are the key properties of lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate?
lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-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-6-enimidate is sourced from PubChem (CID 101286542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).