dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate

C22H40K2O7S — CID 141499550

IUPACdipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate
SMILESCC(C)CCCCCCC(CCCCCCC(C)C)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[K+].[K+]
InChIInChI=1S/C22H42O7S.2K/c1-17(2)13-9-5-7-11-15-22(21(25)26,19(20(23)24)30(27,28)29)16-12-8-6-10-14-18(3)4;;/h17-19H,5-16H2,1-4H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKeyRUXNODUMZXSXJW-UHFFFAOYSA-L
MW526.82 g/mol
LogP-3.27
Rot. Bonds18

About dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate

dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate (PubChem CID 141499550) has the molecular formula C22H40K2O7S and a molecular weight of 526.82 g/mol. Its IUPAC name is dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate.

Molecular Properties

Compound Namedipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate
PubChem CID141499550
Molecular FormulaC22H40K2O7S
Molecular Weight526.82 g/mol
Exact Mass526.18
IUPAC Namedipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate
SMILESCC(C)CCCCCCC(CCCCCCC(C)C)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[K+].[K+]
InChIInChI=1S/C22H42O7S.2K/c1-17(2)13-9-5-7-11-15-22(21(25)26,19(20(23)24)30(27,28)29)16-12-8-6-10-14-18(3)4;;/h17-19H,5-16H2,1-4H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKeyRUXNODUMZXSXJW-UHFFFAOYSA-L
XLogP-3.27
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.82
LogP ≤ 5-3.27
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

2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 140573022
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
barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate
CID 157075336
dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate
CID 141499570
trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)
CID 172840324
trisodium;2,2-didodecyl-3-sulfonatobutanedioate
CID 172838495
disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate
CID 138609604
2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 22623553

Frequently Asked Questions

What is the IUPAC name of dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate?
The IUPAC name of dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate (CID 141499550) is dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate.
What is the SMILES notation for dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate?
The canonical SMILES for dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate is CC(C)CCCCCCC(CCCCCCC(C)C)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[K+].[K+].
What is the InChIKey of dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate?
The InChIKey is RUXNODUMZXSXJW-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H42O7S.2K/c1-17(2)13-9-5-7-11-15-22(21(25)26,19(20(23)24)30(27,28)29)16-12-8-6-10-14-18(3)4;;/h17-19H,5-16H2,1-4H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2.
What are the key properties of dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate?
dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate has a molecular weight of 526.82 g/mol, XLogP of -3.27, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate is sourced from PubChem (CID 141499550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).