barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)

C76H126BaO6S2 — CID 101319202

IUPACbarium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCCC)ccc(S(=O)(=O)[O-])c2c1.CCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCCC)ccc(S(=O)(=O)[O-])c2c1.[Ba+2]
InChIInChI=1S/2C38H64O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-31-36-35(30-32-38(37(36)33-34)42(39,40)41)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
InChIKeyIURTWYLLSGESQD-UHFFFAOYSA-L
MW1337.30 g/mol
LogP24.08
Rot. Bonds54

About barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)

barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate) (PubChem CID 101319202) has the molecular formula C76H126BaO6S2 and a molecular weight of 1337.30 g/mol. Its IUPAC name is barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)
PubChem CID101319202
Molecular FormulaC76H126BaO6S2
Molecular Weight1337.30 g/mol
Exact Mass1336.80
IUPAC Namebarium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)
SMILESCCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCCC)ccc(S(=O)(=O)[O-])c2c1.CCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCCC)ccc(S(=O)(=O)[O-])c2c1.[Ba+2]
InChIInChI=1S/2C38H64O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-31-36-35(30-32-38(37(36)33-34)42(39,40)41)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
InChIKeyIURTWYLLSGESQD-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 ≤ 5001337.30
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'}

Analyze barium(2+);bis(4,7-di(tetradecyl)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 4,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324402
sodium 4,7-didodecylnaphthalene-1-sulfonate
CID 101324381
barium(2+);bis(4,6-di(tetradecyl)naphthalene-1-sulfonate)
CID 101319200
calcium bis(4,7-dipropylnaphthalene-1-sulfonate)
CID 101324485
sodium 4-tridecylnaphthalene-1-sulfonate
CID 101317059
calcium bis(4-nonylnaphthalene-1-sulfonate)
CID 101317377
potassium 4-octylnaphthalene-1-sulfonate
CID 101317175
calcium bis(5,7-dioctylnaphthalene-1-sulfonate)
CID 101324591
potassium 5,7-di(nonyl)naphthalene-1-sulfonate
CID 101322624
barium(2+);bis(2,7-dioctadecylnaphthalene-1-sulfonate)
CID 101319348
barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)
CID 101319474
barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)
CID 101319624

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)?
The IUPAC name of barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate) (CID 101319202) is barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate).
What is the SMILES notation for barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)?
The canonical SMILES for barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate) is CCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCCC)ccc(S(=O)(=O)[O-])c2c1.CCCCCCCCCCCCCCc1ccc2c(CCCCCCCCCCCCCC)ccc(S(=O)(=O)[O-])c2c1.[Ba+2].
What is the InChIKey of barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)?
The InChIKey is IURTWYLLSGESQD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C38H64O3S.Ba/c2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-29-31-36-35(30-32-38(37(36)33-34)42(39,40)41)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 barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate)?
barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate) has a molecular weight of 1337.30 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 barium(2+);bis(4,7-di(tetradecyl)naphthalene-1-sulfonate) is sourced from PubChem (CID 101319202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).