bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+)

C52H106N2O4S4Sn — CID 87769878

IUPACbis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+)
SMILESCCCCCCCCSN(CC(=O)[O-])SCCCCCCCC.CCCCCCCCSN(CC(=O)[O-])SCCCCCCCC.CCCCCCCC[Sn+2]CCCCCCCC
InChIInChI=1S/2C18H37NO2S2.2C8H17.Sn/c2*1-3-5-7-9-11-13-15-22-19(17-18(20)21)23-16-14-12-10-8-6-4-2;2*1-3-5-7-8-6-4-2;/h2*3-17H2,1-2H3,(H,20,21);2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeySFJZUVZTWXEYCM-UHFFFAOYSA-L
MW1070.41 g/mol
LogP16.36
Rot. Bonds50

About bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+)

bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+) (PubChem CID 87769878) has the molecular formula C52H106N2O4S4Sn and a molecular weight of 1070.41 g/mol. Its IUPAC name is bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+).

Molecular Properties

Compound Namebis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+)
PubChem CID87769878
Molecular FormulaC52H106N2O4S4Sn
Molecular Weight1070.41 g/mol
Exact Mass1070.61
IUPAC Namebis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+)
SMILESCCCCCCCCSN(CC(=O)[O-])SCCCCCCCC.CCCCCCCCSN(CC(=O)[O-])SCCCCCCCC.CCCCCCCC[Sn+2]CCCCCCCC
InChIInChI=1S/2C18H37NO2S2.2C8H17.Sn/c2*1-3-5-7-9-11-13-15-22-19(17-18(20)21)23-16-14-12-10-8-6-4-2;2*1-3-5-7-8-6-4-2;/h2*3-17H2,1-2H3,(H,20,21);2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeySFJZUVZTWXEYCM-UHFFFAOYSA-L
XLogP16.36
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.41
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+)?
The IUPAC name of bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+) (CID 87769878) is bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+).
What is the SMILES notation for bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+)?
The canonical SMILES for bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+) is CCCCCCCCSN(CC(=O)[O-])SCCCCCCCC.CCCCCCCCSN(CC(=O)[O-])SCCCCCCCC.CCCCCCCC[Sn+2]CCCCCCCC.
What is the InChIKey of bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+)?
The InChIKey is SFJZUVZTWXEYCM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H37NO2S2.2C8H17.Sn/c2*1-3-5-7-9-11-13-15-22-19(17-18(20)21)23-16-14-12-10-8-6-4-2;2*1-3-5-7-8-6-4-2;/h2*3-17H2,1-2H3,(H,20,21);2*1,3-8H2,2H3;/q;;;;+2/p-2.
What are the key properties of bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+)?
bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+) has a molecular weight of 1070.41 g/mol, XLogP of 16.36, 50 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+) is sourced from PubChem (CID 87769878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).