lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate

C21H38LiN2O6+ — CID 101280995

IUPAClithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
SMILESC/C=C/CCCC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.[Li+]
InChIInChI=1S/C21H38N2O6.Li/c1-2-3-4-5-10-19(25)22-13-16-23(17-18-24,14-8-6-11-20(26)27)15-9-7-12-21(28)29;/h2-3,24H,4-18H2,1H3,(H2-,22,25,26,27,28,29);/q;+1/b3-2+;
InChIKeyAOWMKFUQHNVECB-SQQVDAMQSA-N
MW421.48 g/mol
LogP-2.16
Rot. Bonds19

About lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate

lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate (PubChem CID 101280995) has the molecular formula C21H38LiN2O6+ and a molecular weight of 421.48 g/mol. Its IUPAC name is lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate.

Molecular Properties

Compound Namelithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
PubChem CID101280995
Molecular FormulaC21H38LiN2O6+
Molecular Weight421.48 g/mol
Exact Mass421.29
IUPAC Namelithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
SMILESC/C=C/CCCC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.[Li+]
InChIInChI=1S/C21H38N2O6.Li/c1-2-3-4-5-10-19(25)22-13-16-23(17-18-24,14-8-6-11-20(26)27)15-9-7-12-21(28)29;/h2-3,24H,4-18H2,1H3,(H2-,22,25,26,27,28,29);/q;+1/b3-2+;
InChIKeyAOWMKFUQHNVECB-SQQVDAMQSA-N
XLogP-2.16
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate with MolForge

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Related Compounds

potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
CID 101280694
sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281034
calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281056
5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 177430456
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)
CID 101282011
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281990
sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280649
calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281053
potassium 5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281013
5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate
CID 177427117
5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate
CID 177444688
bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium
CID 101280939

Frequently Asked Questions

What is the IUPAC name of lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate?
The IUPAC name of lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate (CID 101280995) is lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate.
What is the SMILES notation for lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate?
The canonical SMILES for lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate is C/C=C/CCCC(=O)NCC[N+](CCO)(CCCCC(=O)[O-])CCCCC(=O)O.[Li+].
What is the InChIKey of lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate?
The InChIKey is AOWMKFUQHNVECB-SQQVDAMQSA-N. The full InChI is InChI=1S/C21H38N2O6.Li/c1-2-3-4-5-10-19(25)22-13-16-23(17-18-24,14-8-6-11-20(26)27)15-9-7-12-21(28)29;/h2-3,24H,4-18H2,1H3,(H2-,22,25,26,27,28,29);/q;+1/b3-2+;.
What are the key properties of lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate?
lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate has a molecular weight of 421.48 g/mol, XLogP of -2.16, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate is sourced from PubChem (CID 101280995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).