dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)

C112H172Ca2O12S4 — CID 139618669

IUPACdicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.[Ca+2].[Ca+2]
InChIInChI=1S/4C28H44O3S.2Ca/c4*1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;;/h4*17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);;/q;;;;2*+2/p-4
InChIKeyHHHMMYNXQIENSM-UHFFFAOYSA-J
MW1919.02 g/mol
LogP32.56
Rot. Bonds68

About dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)

dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate) (PubChem CID 139618669) has the molecular formula C112H172Ca2O12S4 and a molecular weight of 1919.02 g/mol. Its IUPAC name is dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate).

Molecular Properties

Compound Namedicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
PubChem CID139618669
Molecular FormulaC112H172Ca2O12S4
Molecular Weight1919.02 g/mol
Exact Mass1917.10
IUPAC Namedicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.[Ca+2].[Ca+2]
InChIInChI=1S/4C28H44O3S.2Ca/c4*1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;;/h4*17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);;/q;;;;2*+2/p-4
InChIKeyHHHMMYNXQIENSM-UHFFFAOYSA-J
XLogP32.56
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds68
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001919.02
LogP ≤ 532.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251
calcium bis(1,3-dioctylnaphthalene-2-sulfonate)
CID 101325351
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966
zinc bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101310013
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
naphthalen-1-yl 2,3-di(nonyl)naphthalene-1-sulfonate
CID 150514698
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425

Frequently Asked Questions

What is the IUPAC name of dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)?
The IUPAC name of dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate) (CID 139618669) is dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate).
What is the SMILES notation for dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)?
The canonical SMILES for dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate) is CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.CCCCCCCCCc1cc2ccccc2c(S(=O)(=O)[O-])c1CCCCCCCCC.[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)?
The InChIKey is HHHMMYNXQIENSM-UHFFFAOYSA-J. The full InChI is InChI=1S/4C28H44O3S.2Ca/c4*1-3-5-7-9-11-13-15-19-24-23-25-20-17-18-22-27(25)28(32(29,30)31)26(24)21-16-14-12-10-8-6-4-2;;/h4*17-18,20,22-23H,3-16,19,21H2,1-2H3,(H,29,30,31);;/q;;;;2*+2/p-4.
What are the key properties of dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)?
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate) has a molecular weight of 1919.02 g/mol, XLogP of 32.56, 68 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate) is sourced from PubChem (CID 139618669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).