azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)

C16H29F6N5O7OsS2 — CID 11767886

IUPACazane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)
SMILESCC(=O)CCc1cccc2ccccc12.N.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Os+2]
InChIInChI=1S/C14H14O.2CHF3O3S.5H3N.Os/c1-11(15)9-10-13-7-4-6-12-5-2-3-8-14(12)13;2*2-1(3,4)8(5,6)7;;;;;;/h2-8H,9-10H2,1H3;2*(H,5,6,7);5*1H3;/q;;;;;;;;+2/p-2
InChIKeyOWVVYGIPMWKKCU-UHFFFAOYSA-L
MW771.79 g/mol
LogP4.27
Rot. Bonds3

About azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)

azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate) (PubChem CID 11767886) has the molecular formula C16H29F6N5O7OsS2 and a molecular weight of 771.79 g/mol. Its IUPAC name is azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameazane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)
PubChem CID11767886
Molecular FormulaC16H29F6N5O7OsS2
Molecular Weight771.79 g/mol
Exact Mass773.10
IUPAC Nameazane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)
SMILESCC(=O)CCc1cccc2ccccc12.N.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Os+2]
InChIInChI=1S/C14H14O.2CHF3O3S.5H3N.Os/c1-11(15)9-10-13-7-4-6-12-5-2-3-8-14(12)13;2*2-1(3,4)8(5,6)7;;;;;;/h2-8H,9-10H2,1H3;2*(H,5,6,7);5*1H3;/q;;;;;;;;+2/p-2
InChIKeyOWVVYGIPMWKKCU-UHFFFAOYSA-L
XLogP4.27
TPSA306.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.79
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate) (CID 11767886) is azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate) is CC(=O)CCc1cccc2ccccc12.N.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Os+2].
What is the InChIKey of azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)?
The InChIKey is OWVVYGIPMWKKCU-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H14O.2CHF3O3S.5H3N.Os/c1-11(15)9-10-13-7-4-6-12-5-2-3-8-14(12)13;2*2-1(3,4)8(5,6)7;;;;;;/h2-8H,9-10H2,1H3;2*(H,5,6,7);5*1H3;/q;;;;;;;;+2/p-2.
What are the key properties of azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)?
azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate) has a molecular weight of 771.79 g/mol, XLogP of 4.27, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 11767886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).