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

C18H33NNa2O4 — CID 19294

IUPACdisodium;3-[2-carboxylatoethyl(dodecyl)amino]propanoate
SMILESCCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C18H35NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23;;/h2-16H2,1H3,(H,20,21)(H,22,23);;/q;2*+1/p-2
InChIKeyKSDGSKVLUHKDAL-UHFFFAOYSA-L
MW373.45 g/mol
LogP-4.50
Rot. Bonds17

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

disodium;3-[2-carboxylatoethyl(dodecyl)amino]propanoate (PubChem CID 19294) has the molecular formula C18H33NNa2O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is disodium;3-[2-carboxylatoethyl(dodecyl)amino]propanoate.

Molecular Properties

Compound Namedisodium;3-[2-carboxylatoethyl(dodecyl)amino]propanoate
PubChem CID19294
Molecular FormulaC18H33NNa2O4
Molecular Weight373.45 g/mol
Exact Mass373.22
IUPAC Namedisodium;3-[2-carboxylatoethyl(dodecyl)amino]propanoate
SMILESCCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C18H35NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23;;/h2-16H2,1H3,(H,20,21)(H,22,23);;/q;2*+1/p-2
InChIKeyKSDGSKVLUHKDAL-UHFFFAOYSA-L
XLogP-4.50
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 5-4.50
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(dodecyl)amino]propanoate?
The IUPAC name of disodium;3-[2-carboxylatoethyl(dodecyl)amino]propanoate (CID 19294) is disodium;3-[2-carboxylatoethyl(dodecyl)amino]propanoate.
What is the SMILES notation for disodium;3-[2-carboxylatoethyl(dodecyl)amino]propanoate?
The canonical SMILES for disodium;3-[2-carboxylatoethyl(dodecyl)amino]propanoate is CCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[2-carboxylatoethyl(dodecyl)amino]propanoate?
The InChIKey is KSDGSKVLUHKDAL-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H35NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23;;/h2-16H2,1H3,(H,20,21)(H,22,23);;/q;2*+1/p-2.
What are the key properties of disodium;3-[2-carboxylatoethyl(dodecyl)amino]propanoate?
disodium;3-[2-carboxylatoethyl(dodecyl)amino]propanoate has a molecular weight of 373.45 g/mol, XLogP of -4.50, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[2-carboxylatoethyl(dodecyl)amino]propanoate is sourced from PubChem (CID 19294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).