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

C64H102CaO6S2 — CID 101324641

IUPACcalcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCCCC)cc2c1.CCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCCCC)cc2c1.[Ca+2]
InChIInChI=1S/2C32H52O3S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-28-23-24-31-30(25-28)26-29(27-32(31)36(33,34)35)22-20-18-16-14-12-10-8-6-4-2;/h2*23-27H,3-22H2,1-2H3,(H,33,34,35);/q;;+2/p-2
InChIKeyRGWSOIRGCPCILI-UHFFFAOYSA-L
MW1071.73 g/mol
LogP19.40
Rot. Bonds42

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

calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate) (PubChem CID 101324641) has the molecular formula C64H102CaO6S2 and a molecular weight of 1071.73 g/mol. Its IUPAC name is calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
PubChem CID101324641
Molecular FormulaC64H102CaO6S2
Molecular Weight1071.73 g/mol
Exact Mass1070.67
IUPAC Namecalcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCCCC)cc2c1.CCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCCCC)cc2c1.[Ca+2]
InChIInChI=1S/2C32H52O3S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-28-23-24-31-30(25-28)26-29(27-32(31)36(33,34)35)22-20-18-16-14-12-10-8-6-4-2;/h2*23-27H,3-22H2,1-2H3,(H,33,34,35);/q;;+2/p-2
InChIKeyRGWSOIRGCPCILI-UHFFFAOYSA-L
XLogP19.40
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.73
LogP ≤ 519.40
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(nonyl)naphthalene-1-sulfonate)
CID 101324601
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
calcium bis(3-decylnaphthalene-1-sulfonate)
CID 101317390
barium(2+);bis(3,7-didodecylnaphthalene-1-sulfonate)
CID 101319113
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(undecyl)naphthalene-1-sulfonate)?
The IUPAC name of calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate) (CID 101324641) is calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate) is CCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCCCC)cc2c1.CCCCCCCCCCCc1ccc2c(S(=O)(=O)[O-])cc(CCCCCCCCCCC)cc2c1.[Ca+2].
What is the InChIKey of calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)?
The InChIKey is RGWSOIRGCPCILI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C32H52O3S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-28-23-24-31-30(25-28)26-29(27-32(31)36(33,34)35)22-20-18-16-14-12-10-8-6-4-2;/h2*23-27H,3-22H2,1-2H3,(H,33,34,35);/q;;+2/p-2.
What are the key properties of calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)?
calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate) has a molecular weight of 1071.73 g/mol, XLogP of 19.40, 42 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(undecyl)naphthalene-1-sulfonate) is sourced from PubChem (CID 101324641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).