potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate

C21H38KN2O6+ — CID 101281004

IUPACpotassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate
SMILESCC/C=C/CCC(=O)NCC[N+](CCO)(CC(CC)C(=O)[O-])CC(CC)C(=O)O.[K+]
InChIInChI=1S/C21H38N2O6.K/c1-4-7-8-9-10-19(25)22-11-12-23(13-14-24,15-17(5-2)20(26)27)16-18(6-3)21(28)29;/h7-8,17-18,24H,4-6,9-16H2,1-3H3,(H2-,22,25,26,27,28,29);/q;+1/b8-7+;
InChIKeyGPQODJUBWGWJFU-USRGLUTNSA-N
MW453.64 g/mol
LogP-2.45
Rot. Bonds17

About potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate

potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate (PubChem CID 101281004) has the molecular formula C21H38KN2O6+ and a molecular weight of 453.64 g/mol. Its IUPAC name is potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate.

Molecular Properties

Compound Namepotassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate
PubChem CID101281004
Molecular FormulaC21H38KN2O6+
Molecular Weight453.64 g/mol
Exact Mass453.24
IUPAC Namepotassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate
SMILESCC/C=C/CCC(=O)NCC[N+](CCO)(CC(CC)C(=O)[O-])CC(CC)C(=O)O.[K+]
InChIInChI=1S/C21H38N2O6.K/c1-4-7-8-9-10-19(25)22-11-12-23(13-14-24,15-17(5-2)20(26)27)16-18(6-3)21(28)29;/h7-8,17-18,24H,4-6,9-16H2,1-3H3,(H2-,22,25,26,27,28,29);/q;+1/b8-7+;
InChIKeyGPQODJUBWGWJFU-USRGLUTNSA-N
XLogP-2.45
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 5-2.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate with MolForge

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Related Compounds

bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280738
potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280643
bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280969
calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280713
sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281034
sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate
CID 101280726
2-[[bis(2-carboxybutyl)-[(E)-tridec-6-enyl]azaniumyl]methyl]butanoate
CID 177479127
2-[[bis(2-carboxybutyl)-[(E)-tricos-11-enyl]azaniumyl]methyl]butanoate
CID 177390456
2-[[bis(2-carboxybutyl)-[(E)-hexadec-7-enyl]azaniumyl]methyl]butanoate
CID 177447460
dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276616
calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate)
CID 101281048
potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
CID 101280694

Frequently Asked Questions

What is the IUPAC name of potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate?
The IUPAC name of potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate (CID 101281004) is potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate.
What is the SMILES notation for potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate?
The canonical SMILES for potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate is CC/C=C/CCC(=O)NCC[N+](CCO)(CC(CC)C(=O)[O-])CC(CC)C(=O)O.[K+].
What is the InChIKey of potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate?
The InChIKey is GPQODJUBWGWJFU-USRGLUTNSA-N. The full InChI is InChI=1S/C21H38N2O6.K/c1-4-7-8-9-10-19(25)22-11-12-23(13-14-24,15-17(5-2)20(26)27)16-18(6-3)21(28)29;/h7-8,17-18,24H,4-6,9-16H2,1-3H3,(H2-,22,25,26,27,28,29);/q;+1/b8-7+;.
What are the key properties of potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate?
potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate has a molecular weight of 453.64 g/mol, XLogP of -2.45, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate is sourced from PubChem (CID 101281004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).