calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)

C76H126CaO6S2 — CID 101325489

IUPACcalcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)
SMILESCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCCCCCCCCCC.CCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C38H64O3S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-30-35-33-36(42(39,40)41)31-32-38(35)37(34)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*29-33H,3-28H2,1-2H3,(H,39,40,41);/q;;+2/p-2
InChIKeyDPNCYVGMEAGJBM-UHFFFAOYSA-L
MW1240.05 g/mol
LogP24.08
Rot. Bonds54

About calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)

calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate) (PubChem CID 101325489) has the molecular formula C76H126CaO6S2 and a molecular weight of 1240.05 g/mol. Its IUPAC name is calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate).

Molecular Properties

Compound Namecalcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)
PubChem CID101325489
Molecular FormulaC76H126CaO6S2
Molecular Weight1240.05 g/mol
Exact Mass1238.86
IUPAC Namecalcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)
SMILESCCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCCCCCCCCCC.CCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCCCCCCCCCC.[Ca+2]
InChIInChI=1S/2C38H64O3S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-30-35-33-36(42(39,40)41)31-32-38(35)37(34)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*29-33H,3-28H2,1-2H3,(H,39,40,41);/q;;+2/p-2
InChIKeyDPNCYVGMEAGJBM-UHFFFAOYSA-L
XLogP24.08
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001240.05
LogP ≤ 524.08
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

potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate
CID 101324151
sodium 5,6-dioctylnaphthalene-2-sulfonate
CID 101325072
sodium 5,6-dihexylnaphthalene-2-sulfonate
CID 101325030
potassium 5,6-dibutylnaphthalene-2-sulfonate
CID 101323916
potassium 7,8-didodecylnaphthalene-2-sulfonate
CID 101324114
5,6-di(pentadecyl)naphthalene-2-sulfonic acid
CID 101319747
5,6-di(undecyl)naphthalene-2-sulfonic acid
CID 101319581
5,6-di(heptadecyl)naphthalene-2-sulfonic acid
CID 101319831
CID 101310112
CID 101310112
calcium bis(5,8-dipentylnaphthalene-2-sulfonate)
CID 101325305
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)
CID 101319624

Frequently Asked Questions

What is the IUPAC name of calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)?
The IUPAC name of calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate) (CID 101325489) is calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate).
What is the SMILES notation for calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)?
The canonical SMILES for calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate) is CCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCCCCCCCCCC.CCCCCCCCCCCCCCc1ccc2cc(S(=O)(=O)[O-])ccc2c1CCCCCCCCCCCCCC.[Ca+2].
What is the InChIKey of calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)?
The InChIKey is DPNCYVGMEAGJBM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C38H64O3S.Ca/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-30-35-33-36(42(39,40)41)31-32-38(35)37(34)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h2*29-33H,3-28H2,1-2H3,(H,39,40,41);/q;;+2/p-2.
What are the key properties of calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)?
calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate) has a molecular weight of 1240.05 g/mol, XLogP of 24.08, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate) is sourced from PubChem (CID 101325489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).