disodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide)

C44H86N4Na2O10 — CID 139658516

IUPACdisodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide)
SMILESO=C(O)CCN(CCCCCCCCCCCCCC[N-]CCO)CCC(=O)O.O=C(O)CCN(CCCCCCCCCCCCCC[N-]CCO)CCC(=O)O.[Na+].[Na+]
InChIInChI=1S/2C22H43N2O5.2Na/c2*25-20-16-23-15-11-9-7-5-3-1-2-4-6-8-10-12-17-24(18-13-21(26)27)19-14-22(28)29;;/h2*25H,1-20H2,(H,26,27)(H,28,29);;/q2*-1;2*+1
InChIKeyHNDFYOYTJMMALP-UHFFFAOYSA-N
MW877.17 g/mol
LogP2.58
Rot. Bonds46

About disodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide)

disodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide) (PubChem CID 139658516) has the molecular formula C44H86N4Na2O10 and a molecular weight of 877.17 g/mol. Its IUPAC name is disodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide).

Molecular Properties

Compound Namedisodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide)
PubChem CID139658516
Molecular FormulaC44H86N4Na2O10
Molecular Weight877.17 g/mol
Exact Mass876.61
IUPAC Namedisodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide)
SMILESO=C(O)CCN(CCCCCCCCCCCCCC[N-]CCO)CCC(=O)O.O=C(O)CCN(CCCCCCCCCCCCCC[N-]CCO)CCC(=O)O.[Na+].[Na+]
InChIInChI=1S/2C22H43N2O5.2Na/c2*25-20-16-23-15-11-9-7-5-3-1-2-4-6-8-10-12-17-24(18-13-21(26)27)19-14-22(28)29;;/h2*25H,1-20H2,(H,26,27)(H,28,29);;/q2*-1;2*+1
InChIKeyHNDFYOYTJMMALP-UHFFFAOYSA-N
XLogP2.58
TPSA224.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.17
LogP ≤ 52.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[2-carboxyethyl(2-hydroxyethyl)amino]hexanoic acid
CID 82329589
6-[2-carboxyethyl(3-carboxypropyl)amino]hexanoic acid
CID 82330595
3-[hexyl(2-hydroxyethyl)amino]propanoic acid
CID 82329561
4-[bis(2-carboxyethyl)amino]butanoic acid
CID 82330594
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-(dioctadecylamino)propanoic acid
CID 101313756
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
3-[pentyl(propyl)amino]propanoic acid
CID 82328254
2-[2-hydroxyethyl(icosyl)amino]ethanol;tetradecanoic acid
CID 158492988
hexadecanoic acid;2-[2-hydroxyethyl(tetracosyl)amino]ethanol
CID 90146253
2-[heptadecyl(2-hydroxyethyl)amino]ethanol;octadecanoic acid
CID 90146098
docosanoic acid;2-[2-hydroxyethyl(tetradecyl)amino]ethanol
CID 158369485

Frequently Asked Questions

What is the IUPAC name of disodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide)?
The IUPAC name of disodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide) (CID 139658516) is disodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide).
What is the SMILES notation for disodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide)?
The canonical SMILES for disodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide) is O=C(O)CCN(CCCCCCCCCCCCCC[N-]CCO)CCC(=O)O.O=C(O)CCN(CCCCCCCCCCCCCC[N-]CCO)CCC(=O)O.[Na+].[Na+].
What is the InChIKey of disodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide)?
The InChIKey is HNDFYOYTJMMALP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H43N2O5.2Na/c2*25-20-16-23-15-11-9-7-5-3-1-2-4-6-8-10-12-17-24(18-13-21(26)27)19-14-22(28)29;;/h2*25H,1-20H2,(H,26,27)(H,28,29);;/q2*-1;2*+1.
What are the key properties of disodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide)?
disodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide) has a molecular weight of 877.17 g/mol, XLogP of 2.58, 46 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(14-[bis(2-carboxyethyl)amino]tetradecyl-(2-hydroxyethyl)azanide) is sourced from PubChem (CID 139658516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).