potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate

C15H26KN2O6+ — CID 101280643

IUPACpotassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
SMILESCC/C=C/CCC(=O)NCC[N+](CCO)(CC(=O)[O-])CC(=O)O.[K+]
InChIInChI=1S/C15H26N2O6.K/c1-2-3-4-5-6-13(19)16-7-8-17(9-10-18,11-14(20)21)12-15(22)23;/h3-4,18H,2,5-12H2,1H3,(H2-,16,19,20,21,22,23);/q;+1/b4-3+;
InChIKeyHOHIMBDDWJBRPS-BJILWQEISA-N
MW369.48 g/mol
LogP-4.50
Rot. Bonds13

About potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate

potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate (PubChem CID 101280643) has the molecular formula C15H26KN2O6+ and a molecular weight of 369.48 g/mol. Its IUPAC name is potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate.

Molecular Properties

Compound Namepotassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
PubChem CID101280643
Molecular FormulaC15H26KN2O6+
Molecular Weight369.48 g/mol
Exact Mass369.14
IUPAC Namepotassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
SMILESCC/C=C/CCC(=O)NCC[N+](CCO)(CC(=O)[O-])CC(=O)O.[K+]
InChIInChI=1S/C15H26N2O6.K/c1-2-3-4-5-6-13(19)16-7-8-17(9-10-18,11-14(20)21)12-15(22)23;/h3-4,18H,2,5-12H2,1H3,(H2-,16,19,20,21,22,23);/q;+1/b4-3+;
InChIKeyHOHIMBDDWJBRPS-BJILWQEISA-N
XLogP-4.50
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 5-4.50
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'}

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Related Compounds

calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280713
sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280649
sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281034
potassium 2-[[2-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]methyl]butanoate
CID 101281004
bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280738
bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280969
lithium 2-[carboxymethyl-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280636
potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
CID 101280694
potassium 5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281013
5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 177430456
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-5-enyl]azaniumyl]butanoate
CID 101281989
calcium bis(5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281053

Frequently Asked Questions

What is the IUPAC name of potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate?
The IUPAC name of potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate (CID 101280643) is potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate.
What is the SMILES notation for potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate?
The canonical SMILES for potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate is CC/C=C/CCC(=O)NCC[N+](CCO)(CC(=O)[O-])CC(=O)O.[K+].
What is the InChIKey of potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate?
The InChIKey is HOHIMBDDWJBRPS-BJILWQEISA-N. The full InChI is InChI=1S/C15H26N2O6.K/c1-2-3-4-5-6-13(19)16-7-8-17(9-10-18,11-14(20)21)12-15(22)23;/h3-4,18H,2,5-12H2,1H3,(H2-,16,19,20,21,22,23);/q;+1/b4-3+;.
What are the key properties of potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate?
potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate has a molecular weight of 369.48 g/mol, XLogP of -4.50, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[carboxymethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate is sourced from PubChem (CID 101280643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).