sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate

C19H36N2NaO6+ — CID 101280726

IUPACsodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate
SMILESCCCCCCC(=O)NCC[N+](CCO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Na+]
InChIInChI=1S/C19H36N2O6.Na/c1-4-5-6-7-8-17(23)20-9-10-21(11-12-22,13-15(2)18(24)25)14-16(3)19(26)27;/h15-16,22H,4-14H2,1-3H3,(H2-,20,23,24,25,26,27);/q;+1
InChIKeyJKGZYBIZBZLNDD-UHFFFAOYSA-N
MW411.50 g/mol
LogP-3.01
Rot. Bonds16

About sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate

sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate (PubChem CID 101280726) has the molecular formula C19H36N2NaO6+ and a molecular weight of 411.50 g/mol. Its IUPAC name is sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Namesodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate
PubChem CID101280726
Molecular FormulaC19H36N2NaO6+
Molecular Weight411.50 g/mol
Exact Mass411.25
IUPAC Namesodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate
SMILESCCCCCCC(=O)NCC[N+](CCO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Na+]
InChIInChI=1S/C19H36N2O6.Na/c1-4-5-6-7-8-17(23)20-9-10-21(11-12-22,13-15(2)18(24)25)14-16(3)19(26)27;/h15-16,22H,4-14H2,1-3H3,(H2-,20,23,24,25,26,27);/q;+1
InChIKeyJKGZYBIZBZLNDD-UHFFFAOYSA-N
XLogP-3.01
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 5-3.01
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

bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280738
bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium
CID 101280939
sodium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-1-enyl]azaniumyl]-2-methylpropanoate
CID 101281957
calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)
CID 101279524
lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281967
potassium 2-[1-carboxybutyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101280944
3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
CID 177443934
3-[bis(2-carboxypropyl)-[(E)-octadec-11-enyl]azaniumyl]-2-methylpropanoate
CID 177443645
3-[bis(2-carboxypropyl)-[(E)-tetradec-5-enyl]azaniumyl]-2-methylpropanoate
CID 177437208
calcium bis(4-[3-carboxybutyl-[2-[[(E)-hept-3-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylbutanoate)
CID 101281048
triethyl-[2-(heptanoylamino)ethyl]azanium
CID 101274921
2-[2-(octadecanoylamino)ethyl]docosanoic acid
CID 23189077

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate?
The IUPAC name of sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate (CID 101280726) is sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate.
What is the SMILES notation for sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate?
The canonical SMILES for sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate is CCCCCCC(=O)NCC[N+](CCO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Na+].
What is the InChIKey of sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate?
The InChIKey is JKGZYBIZBZLNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O6.Na/c1-4-5-6-7-8-17(23)20-9-10-21(11-12-22,13-15(2)18(24)25)14-16(3)19(26)27;/h15-16,22H,4-14H2,1-3H3,(H2-,20,23,24,25,26,27);/q;+1.
What are the key properties of sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate?
sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate has a molecular weight of 411.50 g/mol, XLogP of -3.01, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate is sourced from PubChem (CID 101280726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).