disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate)

C44H82Na2O16S2 — CID 173452316

IUPACdisodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate)
SMILESCCCCCCCCC(C)(CCCCCCCC)OOC(=O)C(CC(=O)[O-])S(=O)(=O)O.CCCCCCCCC(C)(CCCCCCCC)OOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C22H42O8S.2Na/c2*1-4-6-8-10-12-14-16-22(3,17-15-13-11-9-7-5-2)30-29-21(25)19(18-20(23)24)31(26,27)28;;/h2*19H,4-18H2,1-3H3,(H,23,24)(H,26,27,28);;/q;;2*+1/p-2
InChIKeyNUGIRVAXUQDNHI-UHFFFAOYSA-L
MW977.24 g/mol
LogP2.24
Rot. Bonds40

About disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate)

disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate) (PubChem CID 173452316) has the molecular formula C44H82Na2O16S2 and a molecular weight of 977.24 g/mol. Its IUPAC name is disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate).

Molecular Properties

Compound Namedisodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate)
PubChem CID173452316
Molecular FormulaC44H82Na2O16S2
Molecular Weight977.24 g/mol
Exact Mass976.48
IUPAC Namedisodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate)
SMILESCCCCCCCCC(C)(CCCCCCCC)OOC(=O)C(CC(=O)[O-])S(=O)(=O)O.CCCCCCCCC(C)(CCCCCCCC)OOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C22H42O8S.2Na/c2*1-4-6-8-10-12-14-16-22(3,17-15-13-11-9-7-5-2)30-29-21(25)19(18-20(23)24)31(26,27)28;;/h2*19H,4-18H2,1-3H3,(H,23,24)(H,26,27,28);;/q;;2*+1/p-2
InChIKeyNUGIRVAXUQDNHI-UHFFFAOYSA-L
XLogP2.24
TPSA260.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.24
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745
sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)
CID 173402222
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene
CID 173494370
sodium 3-ethoxycarbonyl-3-sulfononanoate
CID 158316955
sodium 2-sulfododecanoate
CID 23687743
calcium bis(2-sulfohexadecanoate)
CID 139656098
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
disodium;1-ethoxyethanol;(Z)-octadec-9-enamide;2-sulfobutanedioate
CID 157242398
sodium 3-(5-methylpentadecan-5-yloxy)-3-oxopropanoate
CID 175226070
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887

Frequently Asked Questions

What is the IUPAC name of disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate)?
The IUPAC name of disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate) (CID 173452316) is disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate).
What is the SMILES notation for disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate)?
The canonical SMILES for disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate) is CCCCCCCCC(C)(CCCCCCCC)OOC(=O)C(CC(=O)[O-])S(=O)(=O)O.CCCCCCCCC(C)(CCCCCCCC)OOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate)?
The InChIKey is NUGIRVAXUQDNHI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H42O8S.2Na/c2*1-4-6-8-10-12-14-16-22(3,17-15-13-11-9-7-5-2)30-29-21(25)19(18-20(23)24)31(26,27)28;;/h2*19H,4-18H2,1-3H3,(H,23,24)(H,26,27,28);;/q;;2*+1/p-2.
What are the key properties of disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate)?
disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate) has a molecular weight of 977.24 g/mol, XLogP of 2.24, 40 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate) is sourced from PubChem (CID 173452316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).