calcium bis(3,7-diheptylnaphthalene-1-sulfonate)

C48H70CaO6S2 — CID 101324564

IUPACcalcium bis(3,7-diheptylnaphthalene-1-sulfonate)
SMILESCCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCC)ccc2c1.CCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCC)ccc2c1.[Ca+2]
InChIInChI=1S/2C24H36O3S.Ca/c2*1-3-5-7-9-11-13-20-15-16-22-17-21(14-12-10-8-6-4-2)19-24(23(22)18-20)28(25,26)27;/h2*15-19H,3-14H2,1-2H3,(H,25,26,27);/q;;+2/p-2
InChIKeyYSCPLKQPIJMEPR-UHFFFAOYSA-L
MW847.29 g/mol
LogP13.16
Rot. Bonds26

About calcium bis(3,7-diheptylnaphthalene-1-sulfonate)

calcium bis(3,7-diheptylnaphthalene-1-sulfonate) (PubChem CID 101324564) has the molecular formula C48H70CaO6S2 and a molecular weight of 847.29 g/mol. Its IUPAC name is calcium bis(3,7-diheptylnaphthalene-1-sulfonate).

Molecular Properties

Compound Namecalcium bis(3,7-diheptylnaphthalene-1-sulfonate)
PubChem CID101324564
Molecular FormulaC48H70CaO6S2
Molecular Weight847.29 g/mol
Exact Mass846.42
IUPAC Namecalcium bis(3,7-diheptylnaphthalene-1-sulfonate)
SMILESCCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCC)ccc2c1.CCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCC)ccc2c1.[Ca+2]
InChIInChI=1S/2C24H36O3S.Ca/c2*1-3-5-7-9-11-13-20-15-16-22-17-21(14-12-10-8-6-4-2)19-24(23(22)18-20)28(25,26)27;/h2*15-19H,3-14H2,1-2H3,(H,25,26,27);/q;;+2/p-2
InChIKeyYSCPLKQPIJMEPR-UHFFFAOYSA-L
XLogP13.16
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.29
LogP ≤ 513.16
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(3,7-diheptylnaphthalene-1-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

calcium bis(3,7-dihexylnaphthalene-1-sulfonate)
CID 101324543
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
potassium 3,7-di(undecyl)naphthalene-1-sulfonate
CID 101322659
calcium bis(3,6-di(nonyl)naphthalene-1-sulfonate)
CID 101324601
calcium bis(3,6-di(undecyl)naphthalene-1-sulfonate)
CID 101324641
sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336
calcium bis(3-decylnaphthalene-1-sulfonate)
CID 101317390
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
calcium bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101325414
sodium 7-tetradecylnaphthalene-1-sulfonate
CID 101317075

Frequently Asked Questions

What is the IUPAC name of calcium bis(3,7-diheptylnaphthalene-1-sulfonate)?
The IUPAC name of calcium bis(3,7-diheptylnaphthalene-1-sulfonate) (CID 101324564) is calcium bis(3,7-diheptylnaphthalene-1-sulfonate).
What is the SMILES notation for calcium bis(3,7-diheptylnaphthalene-1-sulfonate)?
The canonical SMILES for calcium bis(3,7-diheptylnaphthalene-1-sulfonate) is CCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCC)ccc2c1.CCCCCCCc1cc(S(=O)(=O)[O-])c2cc(CCCCCCC)ccc2c1.[Ca+2].
What is the InChIKey of calcium bis(3,7-diheptylnaphthalene-1-sulfonate)?
The InChIKey is YSCPLKQPIJMEPR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H36O3S.Ca/c2*1-3-5-7-9-11-13-20-15-16-22-17-21(14-12-10-8-6-4-2)19-24(23(22)18-20)28(25,26)27;/h2*15-19H,3-14H2,1-2H3,(H,25,26,27);/q;;+2/p-2.
What are the key properties of calcium bis(3,7-diheptylnaphthalene-1-sulfonate)?
calcium bis(3,7-diheptylnaphthalene-1-sulfonate) has a molecular weight of 847.29 g/mol, XLogP of 13.16, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3,7-diheptylnaphthalene-1-sulfonate) is sourced from PubChem (CID 101324564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).