disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate

C28H42Na2O6S2 — CID 6455143

IUPACdisodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate
SMILESCC(C)CCCCCCc1c(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2ccccc2c1CCCCCCC(C)C.[Na+].[Na+]
InChIInChI=1S/C28H44O6S2.2Na/c1-21(2)15-9-5-7-11-17-23-24-18-13-14-20-26(24)28(36(32,33)34)27(35(29,30)31)25(23)19-12-8-6-10-16-22(3)4;;/h13-14,18,20-22H,5-12,15-17,19H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKeyFWELJFNYYIQXFG-UHFFFAOYSA-L
MW584.75 g/mol
LogP0.95
Rot. Bonds16

About disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate

disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate (PubChem CID 6455143) has the molecular formula C28H42Na2O6S2 and a molecular weight of 584.75 g/mol. Its IUPAC name is disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate.

Molecular Properties

Compound Namedisodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate
PubChem CID6455143
Molecular FormulaC28H42Na2O6S2
Molecular Weight584.75 g/mol
Exact Mass584.22
IUPAC Namedisodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate
SMILESCC(C)CCCCCCc1c(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2ccccc2c1CCCCCCC(C)C.[Na+].[Na+]
InChIInChI=1S/C28H44O6S2.2Na/c1-21(2)15-9-5-7-11-17-23-24-18-13-14-20-26(24)28(36(32,33)34)27(35(29,30)31)25(23)19-12-8-6-10-16-22(3)4;;/h13-14,18,20-22H,5-12,15-17,19H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKeyFWELJFNYYIQXFG-UHFFFAOYSA-L
XLogP0.95
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.75
LogP ≤ 50.95
H-Bond Donors ≤ 50
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

sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate
CID 122613029
sodium;formaldehyde;2,3,4-tris-decylnaphthalene-1-sulfonate
CID 122612210
barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)
CID 141384141
sodium 3,4-di(tridecyl)naphthalene-2-sulfonate
CID 101325168
potassium 2-(4-methylpentyl)naphthalene-1-sulfonate
CID 166707046
azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid
CID 138400443
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
CID 15173919
bis(1,4-di(nonyl)naphthalene-2-sulfonate);lead(2+)
CID 101310054
sodium 2,4-di(undecyl)naphthalene-1-sulfonate
CID 101324350
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660

Frequently Asked Questions

What is the IUPAC name of disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate?
The IUPAC name of disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate (CID 6455143) is disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate.
What is the SMILES notation for disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate?
The canonical SMILES for disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate is CC(C)CCCCCCc1c(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2ccccc2c1CCCCCCC(C)C.[Na+].[Na+].
What is the InChIKey of disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate?
The InChIKey is FWELJFNYYIQXFG-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H44O6S2.2Na/c1-21(2)15-9-5-7-11-17-23-24-18-13-14-20-26(24)28(36(32,33)34)27(35(29,30)31)25(23)19-12-8-6-10-16-22(3)4;;/h13-14,18,20-22H,5-12,15-17,19H2,1-4H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2.
What are the key properties of disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate?
disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate has a molecular weight of 584.75 g/mol, XLogP of 0.95, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3,4-bis(7-methyloctyl)naphthalene-1,2-disulfonate is sourced from PubChem (CID 6455143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).