azane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate)

C11H28F6N6O7OsS2 — CID 11115261

IUPACazane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate)
SMILESCC(=O)CCc1ccn(C)c1.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/C9H13NO.2CHF3O3S.5H3N.Os/c1-8(11)3-4-9-5-6-10(2)7-9;2*2-1(3,4)8(5,6)7;;;;;;/h5-7H,3-4H2,1-2H3;2*(H,5,6,7);5*1H3;/q;;;;;;;;+2/p-2
InChIKeyIGGLPUUXDWBGGE-UHFFFAOYSA-L
MW724.73 g/mol
LogP2.46
Rot. Bonds3

About azane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate)

azane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate) (PubChem CID 11115261) has the molecular formula C11H28F6N6O7OsS2 and a molecular weight of 724.73 g/mol. Its IUPAC name is azane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameazane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate)
PubChem CID11115261
Molecular FormulaC11H28F6N6O7OsS2
Molecular Weight724.73 g/mol
Exact Mass726.10
IUPAC Nameazane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate)
SMILESCC(=O)CCc1ccn(C)c1.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/C9H13NO.2CHF3O3S.5H3N.Os/c1-8(11)3-4-9-5-6-10(2)7-9;2*2-1(3,4)8(5,6)7;;;;;;/h5-7H,3-4H2,1-2H3;2*(H,5,6,7);5*1H3;/q;;;;;;;;+2/p-2
InChIKeyIGGLPUUXDWBGGE-UHFFFAOYSA-L
XLogP2.46
TPSA311.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.73
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of azane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate) (CID 11115261) is azane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for azane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for azane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate) is CC(=O)CCc1ccn(C)c1.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-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate)?
The InChIKey is IGGLPUUXDWBGGE-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H13NO.2CHF3O3S.5H3N.Os/c1-8(11)3-4-9-5-6-10(2)7-9;2*2-1(3,4)8(5,6)7;;;;;;/h5-7H,3-4H2,1-2H3;2*(H,5,6,7);5*1H3;/q;;;;;;;;+2/p-2.
What are the key properties of azane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate)?
azane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate) has a molecular weight of 724.73 g/mol, XLogP of 2.46, 3 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-(1-methylpyrrol-3-yl)butan-2-one;osmium(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 11115261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).