dilithium;2,2-di(docosyl)-3-sulfobutanedioate

C48H92Li2O7S — CID 139794779

IUPACdilithium;2,2-di(docosyl)-3-sulfobutanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Li+].[Li+]
InChIInChI=1S/C48H94O7S.2Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(47(51)52,45(46(49)50)56(53,54)55)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h45H,3-44H2,1-2H3,(H,49,50)(H,51,52)(H,53,54,55);;/q;2*+1/p-2
InChIKeyPHZLIDHCHHVREA-UHFFFAOYSA-L
MW827.21 g/mol
LogP7.16
Rot. Bonds46

About dilithium;2,2-di(docosyl)-3-sulfobutanedioate

dilithium;2,2-di(docosyl)-3-sulfobutanedioate (PubChem CID 139794779) has the molecular formula C48H92Li2O7S and a molecular weight of 827.21 g/mol. Its IUPAC name is dilithium;2,2-di(docosyl)-3-sulfobutanedioate.

Molecular Properties

Compound Namedilithium;2,2-di(docosyl)-3-sulfobutanedioate
PubChem CID139794779
Molecular FormulaC48H92Li2O7S
Molecular Weight827.21 g/mol
Exact Mass826.69
IUPAC Namedilithium;2,2-di(docosyl)-3-sulfobutanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Li+].[Li+]
InChIInChI=1S/C48H94O7S.2Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(47(51)52,45(46(49)50)56(53,54)55)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h45H,3-44H2,1-2H3,(H,49,50)(H,51,52)(H,53,54,55);;/q;2*+1/p-2
InChIKeyPHZLIDHCHHVREA-UHFFFAOYSA-L
XLogP7.16
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.21
LogP ≤ 57.16
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 dilithium;2,2-di(docosyl)-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

dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815
disodium;2,2-dihexyl-3-sulfobutanedioate
CID 87113414
disodium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794813
barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate
CID 157075336
trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)
CID 172840324
trisodium;2,2-didodecyl-3-sulfonatobutanedioate
CID 172838495
dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate
CID 141499550
2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 140573022
1-amino-3-carbamoyl-3-octyl-1-oxoundecane-2-sulfonic acid
CID 151900782
azane;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583

Frequently Asked Questions

What is the IUPAC name of dilithium;2,2-di(docosyl)-3-sulfobutanedioate?
The IUPAC name of dilithium;2,2-di(docosyl)-3-sulfobutanedioate (CID 139794779) is dilithium;2,2-di(docosyl)-3-sulfobutanedioate.
What is the SMILES notation for dilithium;2,2-di(docosyl)-3-sulfobutanedioate?
The canonical SMILES for dilithium;2,2-di(docosyl)-3-sulfobutanedioate is CCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Li+].[Li+].
What is the InChIKey of dilithium;2,2-di(docosyl)-3-sulfobutanedioate?
The InChIKey is PHZLIDHCHHVREA-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H94O7S.2Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(47(51)52,45(46(49)50)56(53,54)55)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h45H,3-44H2,1-2H3,(H,49,50)(H,51,52)(H,53,54,55);;/q;2*+1/p-2.
What are the key properties of dilithium;2,2-di(docosyl)-3-sulfobutanedioate?
dilithium;2,2-di(docosyl)-3-sulfobutanedioate has a molecular weight of 827.21 g/mol, XLogP of 7.16, 46 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2,2-di(docosyl)-3-sulfobutanedioate is sourced from PubChem (CID 139794779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).