lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate

C16H31LiN2O4 — CID 101286122

IUPAClithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate
SMILESCCCCCCC/C([O-])=N/CCN(CCC(=O)O)CC(C)O.[Li+]
InChIInChI=1S/C16H32N2O4.Li/c1-3-4-5-6-7-8-15(20)17-10-12-18(13-14(2)19)11-9-16(21)22;/h14,19H,3-13H2,1-2H3,(H,17,20)(H,21,22);/q;+1/p-1
InChIKeyPCYAHUNPGSKQQK-UHFFFAOYSA-M
MW322.38 g/mol
LogP-1.73
Rot. Bonds14

About lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate

lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate (PubChem CID 101286122) has the molecular formula C16H31LiN2O4 and a molecular weight of 322.38 g/mol. Its IUPAC name is lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate.

Molecular Properties

Compound Namelithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate
PubChem CID101286122
Molecular FormulaC16H31LiN2O4
Molecular Weight322.38 g/mol
Exact Mass322.24
IUPAC Namelithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate
SMILESCCCCCCC/C([O-])=N/CCN(CCC(=O)O)CC(C)O.[Li+]
InChIInChI=1S/C16H32N2O4.Li/c1-3-4-5-6-7-8-15(20)17-10-12-18(13-14(2)19)11-9-16(21)22;/h14,19H,3-13H2,1-2H3,(H,17,20)(H,21,22);/q;+1/p-1
InChIKeyPCYAHUNPGSKQQK-UHFFFAOYSA-M
XLogP-1.73
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-1.73
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'}

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Frequently Asked Questions

What is the IUPAC name of lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate?
The IUPAC name of lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate (CID 101286122) is lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate.
What is the SMILES notation for lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate?
The canonical SMILES for lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate is CCCCCCC/C([O-])=N/CCN(CCC(=O)O)CC(C)O.[Li+].
What is the InChIKey of lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate?
The InChIKey is PCYAHUNPGSKQQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32N2O4.Li/c1-3-4-5-6-7-8-15(20)17-10-12-18(13-14(2)19)11-9-16(21)22;/h14,19H,3-13H2,1-2H3,(H,17,20)(H,21,22);/q;+1/p-1.
What are the key properties of lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate?
lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate has a molecular weight of 322.38 g/mol, XLogP of -1.73, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate is sourced from PubChem (CID 101286122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).