calcium bis(5,8-dipentylnaphthalene-2-sulfonate)

C40H54CaO6S2 — CID 101325305

IUPACcalcium bis(5,8-dipentylnaphthalene-2-sulfonate)
SMILESCCCCCc1ccc(CCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCc1ccc(CCCCC)c2cc(S(=O)(=O)[O-])ccc12.[Ca+2]
InChIInChI=1S/2C20H28O3S.Ca/c2*1-3-5-7-9-16-11-12-17(10-8-6-4-2)20-15-18(24(21,22)23)13-14-19(16)20;/h2*11-15H,3-10H2,1-2H3,(H,21,22,23);/q;;+2/p-2
InChIKeyCWXHAPMRGKAXLJ-UHFFFAOYSA-L
MW735.08 g/mol
LogP10.04
Rot. Bonds18

About calcium bis(5,8-dipentylnaphthalene-2-sulfonate)

calcium bis(5,8-dipentylnaphthalene-2-sulfonate) (PubChem CID 101325305) has the molecular formula C40H54CaO6S2 and a molecular weight of 735.08 g/mol. Its IUPAC name is calcium bis(5,8-dipentylnaphthalene-2-sulfonate).

Molecular Properties

Compound Namecalcium bis(5,8-dipentylnaphthalene-2-sulfonate)
PubChem CID101325305
Molecular FormulaC40H54CaO6S2
Molecular Weight735.08 g/mol
Exact Mass734.30
IUPAC Namecalcium bis(5,8-dipentylnaphthalene-2-sulfonate)
SMILESCCCCCc1ccc(CCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCc1ccc(CCCCC)c2cc(S(=O)(=O)[O-])ccc12.[Ca+2]
InChIInChI=1S/2C20H28O3S.Ca/c2*1-3-5-7-9-16-11-12-17(10-8-6-4-2)20-15-18(24(21,22)23)13-14-19(16)20;/h2*11-15H,3-10H2,1-2H3,(H,21,22,23);/q;;+2/p-2
InChIKeyCWXHAPMRGKAXLJ-UHFFFAOYSA-L
XLogP10.04
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.08
LogP ≤ 510.04
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'}

Analyze calcium bis(5,8-dipentylnaphthalene-2-sulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 101310112
CID 101310112
barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)
CID 101319624
potassium 5,8-dihexylnaphthalene-2-sulfonate
CID 101323985
calcium bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101325446
sodium 4,8-dipentylnaphthalene-2-sulfonate
CID 101325008
barium(2+);bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101319618
calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)
CID 101325489
potassium 7,8-didodecylnaphthalene-2-sulfonate
CID 101324114
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
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

Frequently Asked Questions

What is the IUPAC name of calcium bis(5,8-dipentylnaphthalene-2-sulfonate)?
The IUPAC name of calcium bis(5,8-dipentylnaphthalene-2-sulfonate) (CID 101325305) is calcium bis(5,8-dipentylnaphthalene-2-sulfonate).
What is the SMILES notation for calcium bis(5,8-dipentylnaphthalene-2-sulfonate)?
The canonical SMILES for calcium bis(5,8-dipentylnaphthalene-2-sulfonate) is CCCCCc1ccc(CCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCc1ccc(CCCCC)c2cc(S(=O)(=O)[O-])ccc12.[Ca+2].
What is the InChIKey of calcium bis(5,8-dipentylnaphthalene-2-sulfonate)?
The InChIKey is CWXHAPMRGKAXLJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H28O3S.Ca/c2*1-3-5-7-9-16-11-12-17(10-8-6-4-2)20-15-18(24(21,22)23)13-14-19(16)20;/h2*11-15H,3-10H2,1-2H3,(H,21,22,23);/q;;+2/p-2.
What are the key properties of calcium bis(5,8-dipentylnaphthalene-2-sulfonate)?
calcium bis(5,8-dipentylnaphthalene-2-sulfonate) has a molecular weight of 735.08 g/mol, XLogP of 10.04, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5,8-dipentylnaphthalene-2-sulfonate) is sourced from PubChem (CID 101325305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).