disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate

C36H66N2Na2O6 — CID 101256932

IUPACdisodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate
SMILESCCCCCCCCCCCCC(=O)N(CCCCN(CCC(=O)[O-])C(=O)CCCCCCCCCCCC)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C36H68N2O6.2Na/c1-3-5-7-9-11-13-15-17-19-21-25-33(39)37(31-27-35(41)42)29-23-24-30-38(32-28-36(43)44)34(40)26-22-20-18-16-14-12-10-8-6-4-2;;/h3-32H2,1-2H3,(H,41,42)(H,43,44);;/q;2*+1/p-2
InChIKeyONTZDJNRNYRJGD-UHFFFAOYSA-L
MW668.91 g/mol
LogP0.33
Rot. Bonds33

About disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate

disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate (PubChem CID 101256932) has the molecular formula C36H66N2Na2O6 and a molecular weight of 668.91 g/mol. Its IUPAC name is disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate.

Molecular Properties

Compound Namedisodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate
PubChem CID101256932
Molecular FormulaC36H66N2Na2O6
Molecular Weight668.91 g/mol
Exact Mass668.47
IUPAC Namedisodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate
SMILESCCCCCCCCCCCCC(=O)N(CCCCN(CCC(=O)[O-])C(=O)CCCCCCCCCCCC)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C36H68N2O6.2Na/c1-3-5-7-9-11-13-15-17-19-21-25-33(39)37(31-27-35(41)42)29-23-24-30-38(32-28-36(43)44)34(40)26-22-20-18-16-14-12-10-8-6-4-2;;/h3-32H2,1-2H3,(H,41,42)(H,43,44);;/q;2*+1/p-2
InChIKeyONTZDJNRNYRJGD-UHFFFAOYSA-L
XLogP0.33
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.91
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate
CID 101074604
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dioctyltetradecanamide
CID 169083302
N-butyl-N-octyldecanamide
CID 18913402
N,N-di(undecyl)pentanamide
CID 532896
5-(dibutylamino)-5-oxopentanoate
CID 3678937
N',N'-dioctylhexanediamide
CID 53437404
N,N-di(undecyl)butanamide
CID 533369
N,N-di(nonyl)butanamide
CID 533367
N,N-dipropylnonadecanamide
CID 12960009
6-bromo-N,N-dioctylhexanamide
CID 533338

Frequently Asked Questions

What is the IUPAC name of disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate?
The IUPAC name of disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate (CID 101256932) is disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate.
What is the SMILES notation for disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate?
The canonical SMILES for disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate is CCCCCCCCCCCCC(=O)N(CCCCN(CCC(=O)[O-])C(=O)CCCCCCCCCCCC)CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate?
The InChIKey is ONTZDJNRNYRJGD-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H68N2O6.2Na/c1-3-5-7-9-11-13-15-17-19-21-25-33(39)37(31-27-35(41)42)29-23-24-30-38(32-28-36(43)44)34(40)26-22-20-18-16-14-12-10-8-6-4-2;;/h3-32H2,1-2H3,(H,41,42)(H,43,44);;/q;2*+1/p-2.
What are the key properties of disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate?
disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate has a molecular weight of 668.91 g/mol, XLogP of 0.33, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate is sourced from PubChem (CID 101256932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).