barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate

C30H56BaO7S — CID 157075336

IUPACbarium(2+);3-sulfo-2,2-di(tridecyl)butanedioate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Ba+2]
InChIInChI=1S/C30H58O7S.Ba/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(29(33)34,27(28(31)32)38(35,36)37)26-24-22-20-18-16-14-12-10-8-6-4-2;/h27H,3-26H2,1-2H3,(H,31,32)(H,33,34)(H,35,36,37);/q;+2/p-2
InChIKeyACXHMHKAALGYRW-UHFFFAOYSA-L
MW698.17 g/mol
LogP5.75
Rot. Bonds28

About barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate

barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate (PubChem CID 157075336) has the molecular formula C30H56BaO7S and a molecular weight of 698.17 g/mol. Its IUPAC name is barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate.

Molecular Properties

Compound Namebarium(2+);3-sulfo-2,2-di(tridecyl)butanedioate
PubChem CID157075336
Molecular FormulaC30H56BaO7S
Molecular Weight698.17 g/mol
Exact Mass698.28
IUPAC Namebarium(2+);3-sulfo-2,2-di(tridecyl)butanedioate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Ba+2]
InChIInChI=1S/C30H58O7S.Ba/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(29(33)34,27(28(31)32)38(35,36)37)26-24-22-20-18-16-14-12-10-8-6-4-2;/h27H,3-26H2,1-2H3,(H,31,32)(H,33,34)(H,35,36,37);/q;+2/p-2
InChIKeyACXHMHKAALGYRW-UHFFFAOYSA-L
XLogP5.75
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.17
LogP ≤ 55.75
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-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
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 barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate?
The IUPAC name of barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate (CID 157075336) is barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate.
What is the SMILES notation for barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate?
The canonical SMILES for barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[Ba+2].
What is the InChIKey of barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate?
The InChIKey is ACXHMHKAALGYRW-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H58O7S.Ba/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(29(33)34,27(28(31)32)38(35,36)37)26-24-22-20-18-16-14-12-10-8-6-4-2;/h27H,3-26H2,1-2H3,(H,31,32)(H,33,34)(H,35,36,37);/q;+2/p-2.
What are the key properties of barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate?
barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate has a molecular weight of 698.17 g/mol, XLogP of 5.75, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate is sourced from PubChem (CID 157075336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).