potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate

C21H40KN2O6+ — CID 101280944

IUPACpotassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
SMILESCCCCCCC(=O)NCC[N+](CCO)(C(CCC)C(=O)[O-])C(CCC)C(=O)O.[K+]
InChIInChI=1S/C21H40N2O6.K/c1-4-7-8-9-12-19(25)22-13-14-23(15-16-24,17(10-5-2)20(26)27)18(11-6-3)21(28)29;/h17-18,24H,4-16H2,1-3H3,(H2-,22,25,26,27,28,29);/q;+1
InChIKeyHAUUWVQMMHHOBR-UHFFFAOYSA-N
MW455.66 g/mol
LogP-1.94
Rot. Bonds18

About potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate

potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate (PubChem CID 101280944) has the molecular formula C21H40KN2O6+ and a molecular weight of 455.66 g/mol. Its IUPAC name is potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate.

Molecular Properties

Compound Namepotassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
PubChem CID101280944
Molecular FormulaC21H40KN2O6+
Molecular Weight455.66 g/mol
Exact Mass455.25
IUPAC Namepotassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
SMILESCCCCCCC(=O)NCC[N+](CCO)(C(CCC)C(=O)[O-])C(CCC)C(=O)O.[K+]
InChIInChI=1S/C21H40N2O6.K/c1-4-7-8-9-12-19(25)22-13-14-23(15-16-24,17(10-5-2)20(26)27)18(11-6-3)21(28)29;/h17-18,24H,4-16H2,1-3H3,(H2-,22,25,26,27,28,29);/q;+1
InChIKeyHAUUWVQMMHHOBR-UHFFFAOYSA-N
XLogP-1.94
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.66
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate
CID 101280726
bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride
CID 166487548
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
N-(2-hydroxyethyl)heptadecanamide
CID 14455158
N-(2-hydroxyethyl)pentacosanamide
CID 14455162
2-[2-(octadecanoylamino)ethyl]docosanoic acid
CID 23189077
bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium
CID 101279530
2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate
CID 177388231
2-[bis(1-carboxybutyl)-[(E)-octadec-8-enyl]azaniumyl]pentanoate
CID 177422873
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
calcium bis(3-(hexadecanoylamino)propanoate)
CID 139890538

Frequently Asked Questions

What is the IUPAC name of potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate?
The IUPAC name of potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate (CID 101280944) is potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate.
What is the SMILES notation for potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate?
The canonical SMILES for potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate is CCCCCCC(=O)NCC[N+](CCO)(C(CCC)C(=O)[O-])C(CCC)C(=O)O.[K+].
What is the InChIKey of potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate?
The InChIKey is HAUUWVQMMHHOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O6.K/c1-4-7-8-9-12-19(25)22-13-14-23(15-16-24,17(10-5-2)20(26)27)18(11-6-3)21(28)29;/h17-18,24H,4-16H2,1-3H3,(H2-,22,25,26,27,28,29);/q;+1.
What are the key properties of potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate?
potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate has a molecular weight of 455.66 g/mol, XLogP of -1.94, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate is sourced from PubChem (CID 101280944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).