barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)

C48H70BaO6S2 — CID 101319444

IUPACbarium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
SMILESCCCCCCCc1cc2cccc(CCCCCCC)c2cc1S(=O)(=O)[O-].CCCCCCCc1cc2cccc(CCCCCCC)c2cc1S(=O)(=O)[O-].[Ba+2]
InChIInChI=1S/2C24H36O3S.Ba/c2*1-3-5-7-9-11-14-20-16-13-17-21-18-22(15-12-10-8-6-4-2)24(19-23(20)21)28(25,26)27;/h2*13,16-19H,3-12,14-15H2,1-2H3,(H,25,26,27);/q;;+2/p-2
InChIKeyAAVAHAZUDNYOKQ-UHFFFAOYSA-L
MW944.54 g/mol
LogP13.16
Rot. Bonds26

About barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)

barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate) (PubChem CID 101319444) has the molecular formula C48H70BaO6S2 and a molecular weight of 944.54 g/mol. Its IUPAC name is barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate).

Molecular Properties

Compound Namebarium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
PubChem CID101319444
Molecular FormulaC48H70BaO6S2
Molecular Weight944.54 g/mol
Exact Mass944.37
IUPAC Namebarium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)
SMILESCCCCCCCc1cc2cccc(CCCCCCC)c2cc1S(=O)(=O)[O-].CCCCCCCc1cc2cccc(CCCCCCC)c2cc1S(=O)(=O)[O-].[Ba+2]
InChIInChI=1S/2C24H36O3S.Ba/c2*1-3-5-7-9-11-14-20-16-13-17-21-18-22(15-12-10-8-6-4-2)24(19-23(20)21)28(25,26)27;/h2*13,16-19H,3-12,14-15H2,1-2H3,(H,25,26,27);/q;;+2/p-2
InChIKeyAAVAHAZUDNYOKQ-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 ≤ 500944.54
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'}

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Related Compounds

sodium 3,5-didodecylnaphthalene-2-sulfonate
CID 101325148
sodium 3,8-dibutylnaphthalene-2-sulfonate
CID 101324984
calcium bis(3,8-dibutylnaphthalene-2-sulfonate)
CID 101325277
3,8-didodecylnaphthalene-2-sulfonic acid
CID 101319611
calcium bis(3,8-dipropylnaphthalene-2-sulfonate)
CID 101325256
zinc bis(6,7-di(nonyl)naphthalene-1-sulfonate)
CID 101310010
potassium 6,7-dioctylnaphthalene-1-sulfonate
CID 101322605
calcium bis(6,7-dioctylnaphthalene-1-sulfonate)
CID 101324593
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
3,5-dihexylnaphthalene-2-sulfonic acid
CID 101319397
potassium 5-nonylnaphthalene-1-sulfonate
CID 101317189
barium(2+);bis(2-dotetracontylbenzenesulfonate)
CID 101306590

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)?
The IUPAC name of barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate) (CID 101319444) is barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate).
What is the SMILES notation for barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)?
The canonical SMILES for barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate) is CCCCCCCc1cc2cccc(CCCCCCC)c2cc1S(=O)(=O)[O-].CCCCCCCc1cc2cccc(CCCCCCC)c2cc1S(=O)(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)?
The InChIKey is AAVAHAZUDNYOKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H36O3S.Ba/c2*1-3-5-7-9-11-14-20-16-13-17-21-18-22(15-12-10-8-6-4-2)24(19-23(20)21)28(25,26)27;/h2*13,16-19H,3-12,14-15H2,1-2H3,(H,25,26,27);/q;;+2/p-2.
What are the key properties of barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate)?
barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate) has a molecular weight of 944.54 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 barium(2+);bis(3,8-diheptylnaphthalene-2-sulfonate) is sourced from PubChem (CID 101319444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).