lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate

C18H33LiNO5+ — CID 101281967

IUPAClithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
SMILESCCC/C=C/CCC[N+](CCO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Li+]
InChIInChI=1S/C18H33NO5.Li/c1-4-5-6-7-8-9-10-19(11-12-20,13-15(2)17(21)22)14-16(3)18(23)24;/h6-7,15-16,20H,4-5,8-14H2,1-3H3,(H-,21,22,23,24);/q;+1/b7-6+;
InChIKeyVPPRIWDIDVPUHC-UHDJGPCESA-N
MW350.41 g/mol
LogP-1.96
Rot. Bonds14

About lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate

lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate (PubChem CID 101281967) has the molecular formula C18H33LiNO5+ and a molecular weight of 350.41 g/mol. Its IUPAC name is lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Namelithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
PubChem CID101281967
Molecular FormulaC18H33LiNO5+
Molecular Weight350.41 g/mol
Exact Mass350.25
IUPAC Namelithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
SMILESCCC/C=C/CCC[N+](CCO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Li+]
InChIInChI=1S/C18H33NO5.Li/c1-4-5-6-7-8-9-10-19(11-12-20,13-15(2)17(21)22)14-16(3)18(23)24;/h6-7,15-16,20H,4-5,8-14H2,1-3H3,(H-,21,22,23,24);/q;+1/b7-6+;
InChIKeyVPPRIWDIDVPUHC-UHDJGPCESA-N
XLogP-1.96
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281855
3-[bis(2-carboxypropyl)-[(E)-tricos-19-enyl]azaniumyl]-2-methylpropanoate
CID 177471504
3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
CID 177443934
3-[bis(2-carboxypropyl)-[(E)-octadec-11-enyl]azaniumyl]-2-methylpropanoate
CID 177443645
3-[bis(2-carboxypropyl)-[(E)-tetradec-5-enyl]azaniumyl]-2-methylpropanoate
CID 177437208
sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate
CID 101281957
sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate
CID 101280726
4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
CID 177454191
calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)
CID 101279524
4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
CID 177456394
lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate
CID 101281872
calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)
CID 101281806

Frequently Asked Questions

What is the IUPAC name of lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate?
The IUPAC name of lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate (CID 101281967) is lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate.
What is the SMILES notation for lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate?
The canonical SMILES for lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate is CCC/C=C/CCC[N+](CCO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Li+].
What is the InChIKey of lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate?
The InChIKey is VPPRIWDIDVPUHC-UHDJGPCESA-N. The full InChI is InChI=1S/C18H33NO5.Li/c1-4-5-6-7-8-9-10-19(11-12-20,13-15(2)17(21)22)14-16(3)18(23)24;/h6-7,15-16,20H,4-5,8-14H2,1-3H3,(H-,21,22,23,24);/q;+1/b7-6+;.
What are the key properties of lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate?
lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate has a molecular weight of 350.41 g/mol, XLogP of -1.96, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate is sourced from PubChem (CID 101281967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).