oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium)

C30H44N2O6S4 — CID 70467036

IUPACoxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium)
SMILESCC1=CC(C)(C)[NH2+]c2ccccc21.CC1=CC(C)(C)[NH2+]c2ccccc21.O=S([O-])(=S)OCCCCCCOS(=O)([O-])=S
InChIInChI=1S/2C12H15N.C6H14O6S4/c2*1-9-8-12(2,3)13-11-7-5-4-6-10(9)11;7-15(8,13)11-5-3-1-2-4-6-12-16(9,10)14/h2*4-8,13H,1-3H3;1-6H2,(H,7,8,13)(H,9,10,14)
InChIKeyLUDIESQSQXXCMT-UHFFFAOYSA-N
MW656.96 g/mol
LogP4.32
Rot. Bonds9

About oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium)

oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium) (PubChem CID 70467036) has the molecular formula C30H44N2O6S4 and a molecular weight of 656.96 g/mol. Its IUPAC name is oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium).

Molecular Properties

Compound Nameoxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium)
PubChem CID70467036
Molecular FormulaC30H44N2O6S4
Molecular Weight656.96 g/mol
Exact Mass656.21
IUPAC Nameoxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium)
SMILESCC1=CC(C)(C)[NH2+]c2ccccc21.CC1=CC(C)(C)[NH2+]c2ccccc21.O=S([O-])(=S)OCCCCCCOS(=O)([O-])=S
InChIInChI=1S/2C12H15N.C6H14O6S4/c2*1-9-8-12(2,3)13-11-7-5-4-6-10(9)11;7-15(8,13)11-5-3-1-2-4-6-12-16(9,10)14/h2*4-8,13H,1-3H3;1-6H2,(H,7,8,13)(H,9,10,14)
InChIKeyLUDIESQSQXXCMT-UHFFFAOYSA-N
XLogP4.32
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.96
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium) with MolForge

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Related Compounds

sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione
CID 130234058
cobalt(2+);oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane
CID 86740778
sodium N-(6-oxidosulfonothioyloxyhexyl)benzamide
CID 23690128
sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane
CID 88653754
dioctyl naphthalene-1,2-disulfonate
CID 154410963
azanium;nonyl sulfate;phenol
CID 18950369
oxo-phenyl-(3-phenylsulfonothioyloxypropoxy)-sulfanylidene-λ6-sulfane
CID 142626649
tridecyl 2-methylbenzenesulfonate
CID 173454644
CID 157196428
CID 157196428
methylimino-[5-(N-methyl-S-phenylsulfonimidoyl)oxypentoxy]-oxo-phenyl-λ6-sulfane
CID 98534556
CID 159146829
CID 159146829
CID 161209831
CID 161209831

Frequently Asked Questions

What is the IUPAC name of oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium)?
The IUPAC name of oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium) (CID 70467036) is oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium).
What is the SMILES notation for oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium)?
The canonical SMILES for oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium) is CC1=CC(C)(C)[NH2+]c2ccccc21.CC1=CC(C)(C)[NH2+]c2ccccc21.O=S([O-])(=S)OCCCCCCOS(=O)([O-])=S.
What is the InChIKey of oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium)?
The InChIKey is LUDIESQSQXXCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15N.C6H14O6S4/c2*1-9-8-12(2,3)13-11-7-5-4-6-10(9)11;7-15(8,13)11-5-3-1-2-4-6-12-16(9,10)14/h2*4-8,13H,1-3H3;1-6H2,(H,7,8,13)(H,9,10,14).
What are the key properties of oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium)?
oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium) has a molecular weight of 656.96 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane;bis(2,2,4-trimethyl-1H-quinolin-1-ium) is sourced from PubChem (CID 70467036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).