2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane

C57H117NO2S4 — CID 166138282

IUPAC2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane
SMILESCC.CCCCCCCCSC(CCCCCCCC1(CCCCCCCC(SCCCCCCCC)SCCCCCCCC)OCC(CCN(C)C)O1)SCCCCCCCC
InChIInChI=1S/C55H111NO2S4.C2H6/c1-7-11-15-19-29-37-47-59-53(60-48-38-30-20-16-12-8-2)41-33-25-23-27-35-44-55(57-51-52(58-55)43-46-56(5)6)45-36-28-24-26-34-42-54(61-49-39-31-21-17-13-9-3)62-50-40-32-22-18-14-10-4;1-2/h52-54H,7-51H2,1-6H3;1-2H3
InChIKeyGRBVCRZQYSAMJJ-UHFFFAOYSA-N
MW976.84 g/mol
LogP20.56
Rot. Bonds51

About 2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane

2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane (PubChem CID 166138282) has the molecular formula C57H117NO2S4 and a molecular weight of 976.84 g/mol. Its IUPAC name is 2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane.

Molecular Properties

Compound Name2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane
PubChem CID166138282
Molecular FormulaC57H117NO2S4
Molecular Weight976.84 g/mol
Exact Mass975.80
IUPAC Name2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane
SMILESCC.CCCCCCCCSC(CCCCCCCC1(CCCCCCCC(SCCCCCCCC)SCCCCCCCC)OCC(CCN(C)C)O1)SCCCCCCCC
InChIInChI=1S/C55H111NO2S4.C2H6/c1-7-11-15-19-29-37-47-59-53(60-48-38-30-20-16-12-8-2)41-33-25-23-27-35-44-55(57-51-52(58-55)43-46-56(5)6)45-36-28-24-26-34-42-54(61-49-39-31-21-17-13-9-3)62-50-40-32-22-18-14-10-4;1-2/h52-54H,7-51H2,1-6H3;1-2H3
InChIKeyGRBVCRZQYSAMJJ-UHFFFAOYSA-N
XLogP20.56
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.84
LogP ≤ 520.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane?
The IUPAC name of 2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane (CID 166138282) is 2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane.
What is the SMILES notation for 2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane?
The canonical SMILES for 2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane is CC.CCCCCCCCSC(CCCCCCCC1(CCCCCCCC(SCCCCCCCC)SCCCCCCCC)OCC(CCN(C)C)O1)SCCCCCCCC.
What is the InChIKey of 2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane?
The InChIKey is GRBVCRZQYSAMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H111NO2S4.C2H6/c1-7-11-15-19-29-37-47-59-53(60-48-38-30-20-16-12-8-2)41-33-25-23-27-35-44-55(57-51-52(58-55)43-46-56(5)6)45-36-28-24-26-34-42-54(61-49-39-31-21-17-13-9-3)62-50-40-32-22-18-14-10-4;1-2/h52-54H,7-51H2,1-6H3;1-2H3.
What are the key properties of 2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane?
2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane has a molecular weight of 976.84 g/mol, XLogP of 20.56, 51 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[8,8-bis(octylsulfanyl)octyl]-1,3-dioxolan-4-yl]-N,N-dimethylethanamine;ethane is sourced from PubChem (CID 166138282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).