potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate

C17H30KN2O6+ — CID 101280695

IUPACpotassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
SMILESC=CCCCCC(=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;/h2,20H,1,3-14H2,(H2-,18,21,22,23,24,25);/q;+1
InChIKeyRHYXJFDDAFKXMT-UHFFFAOYSA-N
MW397.53 g/mol
LogP-3.72
Rot. Bonds16

About potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate

potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate (PubChem CID 101280695) has the molecular formula C17H30KN2O6+ and a molecular weight of 397.53 g/mol. Its IUPAC name is potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate.

Molecular Properties

Compound Namepotassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
PubChem CID101280695
Molecular FormulaC17H30KN2O6+
Molecular Weight397.53 g/mol
Exact Mass397.17
IUPAC Namepotassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
SMILESC=CCCCCC(=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;/h2,20H,1,3-14H2,(H2-,18,21,22,23,24,25);/q;+1
InChIKeyRHYXJFDDAFKXMT-UHFFFAOYSA-N
XLogP-3.72
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
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'}

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Related Compounds

calcium bis(5-[4-carboxybutyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate)
CID 101281056
potassium 3-[2-carboxyethyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate
CID 101280694
calcium bis(3-[2-carboxyethyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280713
3-[bis(2-carboxyethyl)-dec-9-enylazaniumyl]propanoate
CID 177410502
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101282012
lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101280995
sodium 5-[4-carboxybutyl-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101281034
5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
CID 177410740
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
bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium
CID 101280939
calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280710

Frequently Asked Questions

What is the IUPAC name of potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate?
The IUPAC name of potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate (CID 101280695) is potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate.
What is the SMILES notation for potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate?
The canonical SMILES for potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate is C=CCCCCC(=O)NCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.[K+].
What is the InChIKey of potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate?
The InChIKey is RHYXJFDDAFKXMT-UHFFFAOYSA-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;/h2,20H,1,3-14H2,(H2-,18,21,22,23,24,25);/q;+1.
What are the key properties of potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate?
potassium 3-[2-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate has a molecular weight of 397.53 g/mol, XLogP of -3.72, 16 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-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate is sourced from PubChem (CID 101280695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).