dilithium;2,2-dihexadecyl-3-sulfobutanedioate

C36H68Li2O7S — CID 139794854

IUPACdilithium;2,2-dihexadecyl-3-sulfobutanedioate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Li+].[Li+]
InChIInChI=1S/C36H70O7S.2Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(35(39)40,33(34(37)38)44(41,42)43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h33H,3-32H2,1-2H3,(H,37,38)(H,39,40)(H,41,42,43);;/q;2*+1/p-2
InChIKeyPBTLABGXNHSRPI-UHFFFAOYSA-L
MW658.88 g/mol
LogP2.48
Rot. Bonds34

About dilithium;2,2-dihexadecyl-3-sulfobutanedioate

dilithium;2,2-dihexadecyl-3-sulfobutanedioate (PubChem CID 139794854) has the molecular formula C36H68Li2O7S and a molecular weight of 658.88 g/mol. Its IUPAC name is dilithium;2,2-dihexadecyl-3-sulfobutanedioate.

Molecular Properties

Compound Namedilithium;2,2-dihexadecyl-3-sulfobutanedioate
PubChem CID139794854
Molecular FormulaC36H68Li2O7S
Molecular Weight658.88 g/mol
Exact Mass658.50
IUPAC Namedilithium;2,2-dihexadecyl-3-sulfobutanedioate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Li+].[Li+]
InChIInChI=1S/C36H70O7S.2Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(35(39)40,33(34(37)38)44(41,42)43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h33H,3-32H2,1-2H3,(H,37,38)(H,39,40)(H,41,42,43);;/q;2*+1/p-2
InChIKeyPBTLABGXNHSRPI-UHFFFAOYSA-L
XLogP2.48
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.88
LogP ≤ 52.48
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'}

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Related Compounds

dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
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-dihexadecyl-3-sulfobutanedioate?
The IUPAC name of dilithium;2,2-dihexadecyl-3-sulfobutanedioate (CID 139794854) is dilithium;2,2-dihexadecyl-3-sulfobutanedioate.
What is the SMILES notation for dilithium;2,2-dihexadecyl-3-sulfobutanedioate?
The canonical SMILES for dilithium;2,2-dihexadecyl-3-sulfobutanedioate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Li+].[Li+].
What is the InChIKey of dilithium;2,2-dihexadecyl-3-sulfobutanedioate?
The InChIKey is PBTLABGXNHSRPI-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H70O7S.2Li/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(35(39)40,33(34(37)38)44(41,42)43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h33H,3-32H2,1-2H3,(H,37,38)(H,39,40)(H,41,42,43);;/q;2*+1/p-2.
What are the key properties of dilithium;2,2-dihexadecyl-3-sulfobutanedioate?
dilithium;2,2-dihexadecyl-3-sulfobutanedioate has a molecular weight of 658.88 g/mol, XLogP of 2.48, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2,2-dihexadecyl-3-sulfobutanedioate is sourced from PubChem (CID 139794854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).