azane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate)

C15H32F9N5O11OsS3 — CID 11051262

IUPACazane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate)
SMILESC[O+]=C1C=CC(C)(CCC(C)=O)C=C1.N.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Os+2]
InChIInChI=1S/C12H17O2.3CHF3O3S.5H3N.Os/c1-10(13)4-7-12(2)8-5-11(14-3)6-9-12;3*2-1(3,4)8(5,6)7;;;;;;/h5-6,8-9H,4,7H2,1-3H3;3*(H,5,6,7);5*1H3;/q+1;;;;;;;;;+2/p-3
InChIKeyDUJQUVZOJDKFSM-UHFFFAOYSA-K
MW915.86 g/mol
LogP3.18
Rot. Bonds3

About azane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate)

azane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate) (PubChem CID 11051262) has the molecular formula C15H32F9N5O11OsS3 and a molecular weight of 915.86 g/mol. Its IUPAC name is azane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate).

Molecular Properties

Compound Nameazane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate)
PubChem CID11051262
Molecular FormulaC15H32F9N5O11OsS3
Molecular Weight915.86 g/mol
Exact Mass917.07
IUPAC Nameazane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate)
SMILESC[O+]=C1C=CC(C)(CCC(C)=O)C=C1.N.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Os+2]
InChIInChI=1S/C12H17O2.3CHF3O3S.5H3N.Os/c1-10(13)4-7-12(2)8-5-11(14-3)6-9-12;3*2-1(3,4)8(5,6)7;;;;;;/h5-6,8-9H,4,7H2,1-3H3;3*(H,5,6,7);5*1H3;/q+1;;;;;;;;;+2/p-3
InChIKeyDUJQUVZOJDKFSM-UHFFFAOYSA-K
XLogP3.18
TPSA374.97 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.86
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate)?
The IUPAC name of azane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate) (CID 11051262) is azane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate).
What is the SMILES notation for azane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate)?
The canonical SMILES for azane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate) is C[O+]=C1C=CC(C)(CCC(C)=O)C=C1.N.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Os+2].
What is the InChIKey of azane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate)?
The InChIKey is DUJQUVZOJDKFSM-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H17O2.3CHF3O3S.5H3N.Os/c1-10(13)4-7-12(2)8-5-11(14-3)6-9-12;3*2-1(3,4)8(5,6)7;;;;;;/h5-6,8-9H,4,7H2,1-3H3;3*(H,5,6,7);5*1H3;/q+1;;;;;;;;;+2/p-3.
What are the key properties of azane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate)?
azane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate) has a molecular weight of 915.86 g/mol, XLogP of 3.18, 3 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl-[4-methyl-4-(3-oxobutyl)cyclohexa-2,5-dien-1-ylidene]oxidanium;osmium(2+);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 11051262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).