disodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate

C24H45NNa2O4 — CID 22287858

IUPACdisodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H47NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(21-18-23(26)27)22-19-24(28)29;;/h2-22H2,1H3,(H,26,27)(H,28,29);;/q;2*+1/p-2
InChIKeyGALLUVDCTUHKRY-UHFFFAOYSA-L
MW457.61 g/mol
LogP-2.16
Rot. Bonds23

About disodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate

disodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate (PubChem CID 22287858) has the molecular formula C24H45NNa2O4 and a molecular weight of 457.61 g/mol. Its IUPAC name is disodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate.

Molecular Properties

Compound Namedisodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate
PubChem CID22287858
Molecular FormulaC24H45NNa2O4
Molecular Weight457.61 g/mol
Exact Mass457.31
IUPAC Namedisodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H47NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(21-18-23(26)27)22-19-24(28)29;;/h2-22H2,1H3,(H,26,27)(H,28,29);;/q;2*+1/p-2
InChIKeyGALLUVDCTUHKRY-UHFFFAOYSA-L
XLogP-2.16
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 5-2.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate?
The IUPAC name of disodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate (CID 22287858) is disodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate.
What is the SMILES notation for disodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate?
The canonical SMILES for disodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate is CCCCCCCCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate?
The InChIKey is GALLUVDCTUHKRY-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H47NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(21-18-23(26)27)22-19-24(28)29;;/h2-22H2,1H3,(H,26,27)(H,28,29);;/q;2*+1/p-2.
What are the key properties of disodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate?
disodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate has a molecular weight of 457.61 g/mol, XLogP of -2.16, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[2-carboxylatoethyl(octadecyl)amino]propanoate is sourced from PubChem (CID 22287858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).