methane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide

C63H85Br2N2O7S5+ — CID 164959216

IUPACmethane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide
SMILESC.C.CC1CCCCC1.O=C(C[S+]1CCCC1)c1ccccc1.[Br-].[Br-].[NH3+]CCCSOO[O-].[NH3+]CCCSOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C12H15OS.C7H14.2C3H9NO3S.2CH4.2BrH/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-7-5-3-2-4-6-7;2*4-2-1-3-8-7-6-5;;;;/h2*1-15H;1-3,6-7H,4-5,8-10H2;7H,2-6H2,1H3;2*5H,1-4H2;2*1H4;2*1H/q3*+1;;;;;;;/p-2
InChIKeyLRWGHEARHOBLSR-UHFFFAOYSA-L
MW1302.52 g/mol
LogP6.69
Rot. Bonds19

About methane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide

methane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide (PubChem CID 164959216) has the molecular formula C63H85Br2N2O7S5+ and a molecular weight of 1302.52 g/mol. Its IUPAC name is methane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide.

Molecular Properties

Compound Namemethane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide
PubChem CID164959216
Molecular FormulaC63H85Br2N2O7S5+
Molecular Weight1302.52 g/mol
Exact Mass1299.33
IUPAC Namemethane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide
SMILESC.C.CC1CCCCC1.O=C(C[S+]1CCCC1)c1ccccc1.[Br-].[Br-].[NH3+]CCCSOO[O-].[NH3+]CCCSOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C12H15OS.C7H14.2C3H9NO3S.2CH4.2BrH/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-7-5-3-2-4-6-7;2*4-2-1-3-8-7-6-5;;;;/h2*1-15H;1-3,6-7H,4-5,8-10H2;7H,2-6H2,1H3;2*5H,1-4H2;2*1H4;2*1H/q3*+1;;;;;;;/p-2
InChIKeyLRWGHEARHOBLSR-UHFFFAOYSA-L
XLogP6.69
TPSA155.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.52
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide?
The IUPAC name of methane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide (CID 164959216) is methane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide.
What is the SMILES notation for methane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide?
The canonical SMILES for methane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide is C.C.CC1CCCCC1.O=C(C[S+]1CCCC1)c1ccccc1.[Br-].[Br-].[NH3+]CCCSOO[O-].[NH3+]CCCSOO[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide?
The InChIKey is LRWGHEARHOBLSR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C12H15OS.C7H14.2C3H9NO3S.2CH4.2BrH/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;1-7-5-3-2-4-6-7;2*4-2-1-3-8-7-6-5;;;;/h2*1-15H;1-3,6-7H,4-5,8-10H2;7H,2-6H2,1H3;2*5H,1-4H2;2*1H4;2*1H/q3*+1;;;;;;;/p-2.
What are the key properties of methane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide?
methane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide has a molecular weight of 1302.52 g/mol, XLogP of 6.69, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methylcyclohexane;bis(3-oxidoperoxysulfanylpropylazanium);1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;bis(triphenylsulfanium);dibromide is sourced from PubChem (CID 164959216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).