disodium;2,2,3-tris-decyl-3-sulfobutanedioate

C34H64Na2O7S — CID 87093854

IUPACdisodium;2,2,3-tris-decyl-3-sulfobutanedioate
SMILESCCCCCCCCCCC(CCCCCCCCCC)(C(=O)[O-])C(CCCCCCCCCC)(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C34H66O7S.2Na/c1-4-7-10-13-16-19-22-25-28-33(31(35)36,29-26-23-20-17-14-11-8-5-2)34(32(37)38,42(39,40)41)30-27-24-21-18-15-12-9-6-3;;/h4-30H2,1-3H3,(H,35,36)(H,37,38)(H,39,40,41);;/q;2*+1/p-2
InChIKeyGWLHSHRBABNQCD-UHFFFAOYSA-L
MW662.93 g/mol
LogP1.70
Rot. Bonds31

About disodium;2,2,3-tris-decyl-3-sulfobutanedioate

disodium;2,2,3-tris-decyl-3-sulfobutanedioate (PubChem CID 87093854) has the molecular formula C34H64Na2O7S and a molecular weight of 662.93 g/mol. Its IUPAC name is disodium;2,2,3-tris-decyl-3-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2,2,3-tris-decyl-3-sulfobutanedioate
PubChem CID87093854
Molecular FormulaC34H64Na2O7S
Molecular Weight662.93 g/mol
Exact Mass662.42
IUPAC Namedisodium;2,2,3-tris-decyl-3-sulfobutanedioate
SMILESCCCCCCCCCCC(CCCCCCCCCC)(C(=O)[O-])C(CCCCCCCCCC)(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C34H66O7S.2Na/c1-4-7-10-13-16-19-22-25-28-33(31(35)36,29-26-23-20-17-14-11-8-5-2)34(32(37)38,42(39,40)41)30-27-24-21-18-15-12-9-6-3;;/h4-30H2,1-3H3,(H,35,36)(H,37,38)(H,39,40,41);;/q;2*+1/p-2
InChIKeyGWLHSHRBABNQCD-UHFFFAOYSA-L
XLogP1.70
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.93
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;2,2,3-tris-decyl-3-sulfobutanedioate 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;2-dodecyl-2-hexyl-3-(2-methylprop-2-enyl)-3-sulfobutanedioate
CID 153328386
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
disodium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794813
disodium;2,2-dihexyl-3-sulfobutanedioate
CID 87113414
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
2-octyl-2-sulfobutanedioate
CID 19931599
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
magnesium 2-dodecyl-2-sulfobutanedioate
CID 172782522
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069

Frequently Asked Questions

What is the IUPAC name of disodium;2,2,3-tris-decyl-3-sulfobutanedioate?
The IUPAC name of disodium;2,2,3-tris-decyl-3-sulfobutanedioate (CID 87093854) is disodium;2,2,3-tris-decyl-3-sulfobutanedioate.
What is the SMILES notation for disodium;2,2,3-tris-decyl-3-sulfobutanedioate?
The canonical SMILES for disodium;2,2,3-tris-decyl-3-sulfobutanedioate is CCCCCCCCCCC(CCCCCCCCCC)(C(=O)[O-])C(CCCCCCCCCC)(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2,2,3-tris-decyl-3-sulfobutanedioate?
The InChIKey is GWLHSHRBABNQCD-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H66O7S.2Na/c1-4-7-10-13-16-19-22-25-28-33(31(35)36,29-26-23-20-17-14-11-8-5-2)34(32(37)38,42(39,40)41)30-27-24-21-18-15-12-9-6-3;;/h4-30H2,1-3H3,(H,35,36)(H,37,38)(H,39,40,41);;/q;2*+1/p-2.
What are the key properties of disodium;2,2,3-tris-decyl-3-sulfobutanedioate?
disodium;2,2,3-tris-decyl-3-sulfobutanedioate has a molecular weight of 662.93 g/mol, XLogP of 1.70, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2,3-tris-decyl-3-sulfobutanedioate is sourced from PubChem (CID 87093854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).