barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)

C74H122BaO6S2 — CID 141384141

IUPACbarium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCc1c(CCCCCCCCC)c(S(=O)(=O)[O-])c2ccccc2c1CCCCCCCCC.CCCCCCCCCc1c(CCCCCCCCC)c(S(=O)(=O)[O-])c2ccccc2c1CCCCCCCCC.[Ba+2]
InChIInChI=1S/2C37H62O3S.Ba/c2*1-4-7-10-13-16-19-22-27-32-33(28-23-20-17-14-11-8-5-2)35(30-24-21-18-15-12-9-6-3)37(41(38,39)40)36-31-26-25-29-34(32)36;/h2*25-26,29,31H,4-24,27-28,30H2,1-3H3,(H,38,39,40);/q;;+2/p-2
InChIKeyICJWDDWHUKHKNA-UHFFFAOYSA-L
MW1309.25 g/mol
LogP22.87
Rot. Bonds50

About barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)

barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate) (PubChem CID 141384141) has the molecular formula C74H122BaO6S2 and a molecular weight of 1309.25 g/mol. Its IUPAC name is barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)
PubChem CID141384141
Molecular FormulaC74H122BaO6S2
Molecular Weight1309.25 g/mol
Exact Mass1308.77
IUPAC Namebarium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCc1c(CCCCCCCCC)c(S(=O)(=O)[O-])c2ccccc2c1CCCCCCCCC.CCCCCCCCCc1c(CCCCCCCCC)c(S(=O)(=O)[O-])c2ccccc2c1CCCCCCCCC.[Ba+2]
InChIInChI=1S/2C37H62O3S.Ba/c2*1-4-7-10-13-16-19-22-27-32-33(28-23-20-17-14-11-8-5-2)35(30-24-21-18-15-12-9-6-3)37(41(38,39)40)36-31-26-25-29-34(32)36;/h2*25-26,29,31H,4-24,27-28,30H2,1-3H3,(H,38,39,40);/q;;+2/p-2
InChIKeyICJWDDWHUKHKNA-UHFFFAOYSA-L
XLogP22.87
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001309.25
LogP ≤ 522.87
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 barium(2+);bis(2,3,4-tri(nonyl)naphthalene-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

sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate
CID 122613029
sodium;formaldehyde;2,3,4-tris-decylnaphthalene-1-sulfonate
CID 122612210
2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
CID 150689827
2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927
barium(2+);bis(2,4-diheptylnaphthalene-1-sulfonate)
CID 101318938
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
CID 130237528
barium(2+);bis(3,4-di(nonyl)naphthalene-2-sulfonate)
CID 15173919
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
barium(2+);bis(1,3-di(nonyl)naphthalene-2-sulfonate)
CID 101309966
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411
sodium 2,3-dihexylnaphthalene-1-sulfonate
CID 101324251

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)?
The IUPAC name of barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate) (CID 141384141) is barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate).
What is the SMILES notation for barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)?
The canonical SMILES for barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate) is CCCCCCCCCc1c(CCCCCCCCC)c(S(=O)(=O)[O-])c2ccccc2c1CCCCCCCCC.CCCCCCCCCc1c(CCCCCCCCC)c(S(=O)(=O)[O-])c2ccccc2c1CCCCCCCCC.[Ba+2].
What is the InChIKey of barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)?
The InChIKey is ICJWDDWHUKHKNA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C37H62O3S.Ba/c2*1-4-7-10-13-16-19-22-27-32-33(28-23-20-17-14-11-8-5-2)35(30-24-21-18-15-12-9-6-3)37(41(38,39)40)36-31-26-25-29-34(32)36;/h2*25-26,29,31H,4-24,27-28,30H2,1-3H3,(H,38,39,40);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)?
barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate) has a molecular weight of 1309.25 g/mol, XLogP of 22.87, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate) is sourced from PubChem (CID 141384141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).