disodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate)

C28H50Na2O14S2 — CID 57349467

IUPACdisodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate)
SMILESCC(C)CCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.CC(C)CCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C14H26O7S.2Na/c2*1-11(2)8-6-4-3-5-7-9-21-14(17)12(10-13(15)16)22(18,19)20;;/h2*11-12H,3-10H2,1-2H3,(H,15,16)(H,18,19,20);;/q;;2*+1/p-2
InChIKeyZSYCRDQTBUHHJJ-UHFFFAOYSA-L
MW720.81 g/mol
LogP-4.15
Rot. Bonds24

About disodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate)

disodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate) (PubChem CID 57349467) has the molecular formula C28H50Na2O14S2 and a molecular weight of 720.81 g/mol. Its IUPAC name is disodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate).

Molecular Properties

Compound Namedisodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate)
PubChem CID57349467
Molecular FormulaC28H50Na2O14S2
Molecular Weight720.81 g/mol
Exact Mass720.24
IUPAC Namedisodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate)
SMILESCC(C)CCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.CC(C)CCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C14H26O7S.2Na/c2*1-11(2)8-6-4-3-5-7-9-21-14(17)12(10-13(15)16)22(18,19)20;;/h2*11-12H,3-10H2,1-2H3,(H,15,16)(H,18,19,20);;/q;;2*+1/p-2
InChIKeyZSYCRDQTBUHHJJ-UHFFFAOYSA-L
XLogP-4.15
TPSA241.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.81
LogP ≤ 5-4.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of disodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate)?
The IUPAC name of disodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate) (CID 57349467) is disodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate).
What is the SMILES notation for disodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate)?
The canonical SMILES for disodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate) is CC(C)CCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.CC(C)CCCCCCCOC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate)?
The InChIKey is ZSYCRDQTBUHHJJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H26O7S.2Na/c2*1-11(2)8-6-4-3-5-7-9-21-14(17)12(10-13(15)16)22(18,19)20;;/h2*11-12H,3-10H2,1-2H3,(H,15,16)(H,18,19,20);;/q;;2*+1/p-2.
What are the key properties of disodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate)?
disodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate) has a molecular weight of 720.81 g/mol, XLogP of -4.15, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(4-(8-methylnonoxy)-4-oxo-3-sulfobutanoate) is sourced from PubChem (CID 57349467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).