potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate

C17H30KN2O6+ — CID 101280694

IUPACpotassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
SMILESC/C=C/CCCC(=O)NCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.[K+]
InChIInChI=1S/C17H30N2O6.K/c1-2-3-4-5-6-15(21)18-9-12-19(13-14-20,10-7-16(22)23)11-8-17(24)25;/h2-3,20H,4-14H2,1H3,(H2-,18,21,22,23,24,25);/q;+1/b3-2+;
InChIKeyBNSOWUOTOPONRO-SQQVDAMQSA-N
MW397.53 g/mol
LogP-3.72
Rot. Bonds15

About potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate

potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate (PubChem CID 101280694) has the molecular formula C17H30KN2O6+ and a molecular weight of 397.53 g/mol. Its IUPAC name is potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate.

Molecular Properties

Compound Namepotassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
PubChem CID101280694
Molecular FormulaC17H30KN2O6+
Molecular Weight397.53 g/mol
Exact Mass397.17
IUPAC Namepotassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
SMILESC/C=C/CCCC(=O)NCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.[K+]
InChIInChI=1S/C17H30N2O6.K/c1-2-3-4-5-6-15(21)18-9-12-19(13-14-20,10-7-16(22)23)11-8-17(24)25;/h2-3,20H,4-14H2,1H3,(H2-,18,21,22,23,24,25);/q;+1/b3-2+;
InChIKeyBNSOWUOTOPONRO-SQQVDAMQSA-N
XLogP-3.72
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 5-3.72
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 potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101280995
sodium 2-[carboxymethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]acetate
CID 101280649
potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
CID 101280695
calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280713
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281990
sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281034
potassium 5-[4-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281013
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)
CID 101282011
calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)
CID 101281806
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(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 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate?
The IUPAC name of potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate (CID 101280694) is potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate.
What is the SMILES notation for potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate?
The canonical SMILES for potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate is C/C=C/CCCC(=O)NCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.[K+].
What is the InChIKey of potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate?
The InChIKey is BNSOWUOTOPONRO-SQQVDAMQSA-N. The full InChI is InChI=1S/C17H30N2O6.K/c1-2-3-4-5-6-15(21)18-9-12-19(13-14-20,10-7-16(22)23)11-8-17(24)25;/h2-3,20H,4-14H2,1H3,(H2-,18,21,22,23,24,25);/q;+1/b3-2+;.
What are the key properties of potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate?
potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate has a molecular weight of 397.53 g/mol, XLogP of -3.72, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate is sourced from PubChem (CID 101280694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).