bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate

C35H70N4O3S2 — CID 88830516

IUPACbis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate
SMILESCCCCCCCCSC(C)(CCCOC(=O)OCCCC(C)(/N=N/C(C)(C)C)SCCCCCCCC)/N=N/C(C)(C)C
InChIInChI=1S/C35H70N4O3S2/c1-11-13-15-17-19-21-29-43-34(9,38-36-32(3,4)5)25-23-27-41-31(40)42-28-24-26-35(10,39-37-33(6,7)8)44-30-22-20-18-16-14-12-2/h11-30H2,1-10H3/b38-36+,39-37+
InChIKeyZLNYTDODXIVTSO-NFSGFYSESA-N
MW659.10 g/mol
LogP12.82
Rot. Bonds26

About bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate

bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate (PubChem CID 88830516) has the molecular formula C35H70N4O3S2 and a molecular weight of 659.10 g/mol. Its IUPAC name is bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate.

Molecular Properties

Compound Namebis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate
PubChem CID88830516
Molecular FormulaC35H70N4O3S2
Molecular Weight659.10 g/mol
Exact Mass658.49
IUPAC Namebis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate
SMILESCCCCCCCCSC(C)(CCCOC(=O)OCCCC(C)(/N=N/C(C)(C)C)SCCCCCCCC)/N=N/C(C)(C)C
InChIInChI=1S/C35H70N4O3S2/c1-11-13-15-17-19-21-29-43-34(9,38-36-32(3,4)5)25-23-27-41-31(40)42-28-24-26-35(10,39-37-33(6,7)8)44-30-22-20-18-16-14-12-2/h11-30H2,1-10H3/b38-36+,39-37+
InChIKeyZLNYTDODXIVTSO-NFSGFYSESA-N
XLogP12.82
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.10
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
6,6-dimethylheptyl nonyl carbonate;ethane
CID 177149018
azane;dioctyl carbonate
CID 174626203
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl pentyl carbonate
CID 545576
tert-butyl heptyl carbonate
CID 14883661
tert-butyl dodecyl carbonate
CID 13437280
ethyl heptadecyl carbonate
CID 6421524
ethyl tetradecyl carbonate
CID 6421505

Frequently Asked Questions

What is the IUPAC name of bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate?
The IUPAC name of bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate (CID 88830516) is bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate.
What is the SMILES notation for bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate?
The canonical SMILES for bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate is CCCCCCCCSC(C)(CCCOC(=O)OCCCC(C)(/N=N/C(C)(C)C)SCCCCCCCC)/N=N/C(C)(C)C.
What is the InChIKey of bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate?
The InChIKey is ZLNYTDODXIVTSO-NFSGFYSESA-N. The full InChI is InChI=1S/C35H70N4O3S2/c1-11-13-15-17-19-21-29-43-34(9,38-36-32(3,4)5)25-23-27-41-31(40)42-28-24-26-35(10,39-37-33(6,7)8)44-30-22-20-18-16-14-12-2/h11-30H2,1-10H3/b38-36+,39-37+.
What are the key properties of bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate?
bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate has a molecular weight of 659.10 g/mol, XLogP of 12.82, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(tert-butyldiazenyl)-4-octylsulfanylpentyl] carbonate is sourced from PubChem (CID 88830516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).