disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate

C32H58N2Na2O6 — CID 101074604

IUPACdisodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate
SMILESCCCCCCCCCCCC(=O)N(CCC(=O)[O-])CCN(CCC(=O)[O-])C(=O)CCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C32H60N2O6.2Na/c1-3-5-7-9-11-13-15-17-19-21-29(35)33(25-23-31(37)38)27-28-34(26-24-32(39)40)30(36)22-20-18-16-14-12-10-8-6-4-2;;/h3-28H2,1-2H3,(H,37,38)(H,39,40);;/q;2*+1/p-2
InChIKeyBHQVOCRWKZHNOY-UHFFFAOYSA-L
MW612.80 g/mol
LogP-1.23
Rot. Bonds29

About disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate

disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate (PubChem CID 101074604) has the molecular formula C32H58N2Na2O6 and a molecular weight of 612.80 g/mol. Its IUPAC name is disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate.

Molecular Properties

Compound Namedisodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate
PubChem CID101074604
Molecular FormulaC32H58N2Na2O6
Molecular Weight612.80 g/mol
Exact Mass612.41
IUPAC Namedisodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate
SMILESCCCCCCCCCCCC(=O)N(CCC(=O)[O-])CCN(CCC(=O)[O-])C(=O)CCCCCCCCCCC.[Na+].[Na+]
InChIInChI=1S/C32H60N2O6.2Na/c1-3-5-7-9-11-13-15-17-19-21-29(35)33(25-23-31(37)38)27-28-34(26-24-32(39)40)30(36)22-20-18-16-14-12-10-8-6-4-2;;/h3-28H2,1-2H3,(H,37,38)(H,39,40);;/q;2*+1/p-2
InChIKeyBHQVOCRWKZHNOY-UHFFFAOYSA-L
XLogP-1.23
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.80
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate
CID 101256932
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dipropylnonadecanamide
CID 12960009
N,N-dioctyltetradecanamide
CID 169083302
5-(dibutylamino)-5-oxopentanoate
CID 3678937
N-butyl-N-octyldecanamide
CID 18913402
sodium hentriacontanoate
CID 139987799
sodium heptadecanoate
CID 23663632
sodium pentadecanoate
CID 23663638
N-[2-[hexadecanoyl(3-hydroxypropyl)amino]ethyl]-N-(3-hydroxypropyl)hexadecanamide
CID 18787706
N,N-di(undecyl)pentanamide
CID 532896

Frequently Asked Questions

What is the IUPAC name of disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate?
The IUPAC name of disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate (CID 101074604) is disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate.
What is the SMILES notation for disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate?
The canonical SMILES for disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate is CCCCCCCCCCCC(=O)N(CCC(=O)[O-])CCN(CCC(=O)[O-])C(=O)CCCCCCCCCCC.[Na+].[Na+].
What is the InChIKey of disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate?
The InChIKey is BHQVOCRWKZHNOY-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H60N2O6.2Na/c1-3-5-7-9-11-13-15-17-19-21-29(35)33(25-23-31(37)38)27-28-34(26-24-32(39)40)30(36)22-20-18-16-14-12-10-8-6-4-2;;/h3-28H2,1-2H3,(H,37,38)(H,39,40);;/q;2*+1/p-2.
What are the key properties of disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate?
disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate has a molecular weight of 612.80 g/mol, XLogP of -1.23, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate is sourced from PubChem (CID 101074604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).