calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)

C56H86CaO6S2 — CID 101324601

IUPACcalcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCC)cc2c1.CCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCC)cc2c1.[Ca+2]
InChIInChI=1S/2C28H44O3S.Ca/c2*1-3-5-7-9-11-13-15-17-24-19-20-27-26(21-24)22-25(23-28(27)32(29,30)31)18-16-14-12-10-8-6-4-2;/h2*19-23H,3-18H2,1-2H3,(H,29,30,31);/q;;+2/p-2
InChIKeyNCEUDAAEZQZQDJ-UHFFFAOYSA-L
MW959.51 g/mol
LogP16.28
Rot. Bonds34

About calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)

calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate) (PubChem CID 101324601) has the molecular formula C56H86CaO6S2 and a molecular weight of 959.51 g/mol. Its IUPAC name is calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)
PubChem CID101324601
Molecular FormulaC56H86CaO6S2
Molecular Weight959.51 g/mol
Exact Mass958.55
IUPAC Namecalcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCC)cc2c1.CCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCC)cc2c1.[Ca+2]
InChIInChI=1S/2C28H44O3S.Ca/c2*1-3-5-7-9-11-13-15-17-24-19-20-27-26(21-24)22-25(23-28(27)32(29,30)31)18-16-14-12-10-8-6-4-2;/h2*19-23H,3-18H2,1-2H3,(H,29,30,31);/q;;+2/p-2
InChIKeyNCEUDAAEZQZQDJ-UHFFFAOYSA-L
XLogP16.28
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.51
LogP ≤ 516.28
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

calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
CID 101324641
sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336
sodium 3,6-dibutylnaphthalene-1-sulfonate
CID 23662405
calcium bis(3,7-dihexylnaphthalene-1-sulfonate)
CID 101324543
calcium bis(3,7-diheptylnaphthalene-1-sulfonate)
CID 101324564
potassium 3,7-di(undecyl)naphthalene-1-sulfonate
CID 101322659
barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113
calcium bis(3-decylnaphthalene-1-sulfonate)
CID 101317390
barium(2+);bis(3,7-di(heptadecyl)naphthalene-1-sulfonate)
CID 101319317
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
calcium bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101325414
barium(2+);bis(1,6-dihexadecylnaphthalene-2-sulfonate)
CID 101319764

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)?
The IUPAC name of calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate) (CID 101324601) is calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate) is CCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCC)cc2c1.CCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCC)cc2c1.[Ca+2].
What is the InChIKey of calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)?
The InChIKey is NCEUDAAEZQZQDJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H44O3S.Ca/c2*1-3-5-7-9-11-13-15-17-24-19-20-27-26(21-24)22-25(23-28(27)32(29,30)31)18-16-14-12-10-8-6-4-2;/h2*19-23H,3-18H2,1-2H3,(H,29,30,31);/q;;+2/p-2.
What are the key properties of calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)?
calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate) has a molecular weight of 959.51 g/mol, XLogP of 16.28, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate) is sourced from PubChem (CID 101324601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).