bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+)

C36H74O6PbS2 — CID 88793743

IUPACbis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+)
SMILESCC(CCC(CS(=O)(=O)[O-])C(C)CC(C)(C)C)CC(C)(C)C.CC(CCC(CS(=O)(=O)[O-])C(C)CC(C)(C)C)CC(C)(C)C.[Pb+2]
InChIInChI=1S/2C18H38O3S.Pb/c2*1-14(11-17(3,4)5)9-10-16(13-22(19,20)21)15(2)12-18(6,7)8;/h2*14-16H,9-13H2,1-8H3,(H,19,20,21);/q;;+2/p-2
InChIKeyWZMCBBXCHHPZLM-UHFFFAOYSA-L
MW874.32 g/mol
LogP9.76
Rot. Bonds16

About bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+)

bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+) (PubChem CID 88793743) has the molecular formula C36H74O6PbS2 and a molecular weight of 874.32 g/mol. Its IUPAC name is bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+).

Molecular Properties

Compound Namebis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+)
PubChem CID88793743
Molecular FormulaC36H74O6PbS2
Molecular Weight874.32 g/mol
Exact Mass874.47
IUPAC Namebis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+)
SMILESCC(CCC(CS(=O)(=O)[O-])C(C)CC(C)(C)C)CC(C)(C)C.CC(CCC(CS(=O)(=O)[O-])C(C)CC(C)(C)C)CC(C)(C)C.[Pb+2]
InChIInChI=1S/2C18H38O3S.Pb/c2*1-14(11-17(3,4)5)9-10-16(13-22(19,20)21)15(2)12-18(6,7)8;/h2*14-16H,9-13H2,1-8H3,(H,19,20,21);/q;;+2/p-2
InChIKeyWZMCBBXCHHPZLM-UHFFFAOYSA-L
XLogP9.76
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.32
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,5S)-2-[(2S)-4,4-dimethylpentan-2-yl]-5,7,7-trimethyloctanoate
CID 86308469
2,2,9,9-tetrakis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl]decane-1,10-diamine
CID 170153777
2,2,4,8,10,10-hexamethylundecane
CID 54023173
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate
CID 167430844
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline
CID 4246683
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 3-propan-2-ylcyclohexane-1-carboxylate
CID 167430835
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate
CID 167430842
hexane;2,2,4-trimethyloctane
CID 174278610
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate
CID 167430836
2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021

Frequently Asked Questions

What is the IUPAC name of bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+)?
The IUPAC name of bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+) (CID 88793743) is bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+).
What is the SMILES notation for bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+)?
The canonical SMILES for bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+) is CC(CCC(CS(=O)(=O)[O-])C(C)CC(C)(C)C)CC(C)(C)C.CC(CCC(CS(=O)(=O)[O-])C(C)CC(C)(C)C)CC(C)(C)C.[Pb+2].
What is the InChIKey of bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+)?
The InChIKey is WZMCBBXCHHPZLM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H38O3S.Pb/c2*1-14(11-17(3,4)5)9-10-16(13-22(19,20)21)15(2)12-18(6,7)8;/h2*14-16H,9-13H2,1-8H3,(H,19,20,21);/q;;+2/p-2.
What are the key properties of bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+)?
bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+) has a molecular weight of 874.32 g/mol, XLogP of 9.76, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctane-1-sulfonate);lead(2+) is sourced from PubChem (CID 88793743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).