iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)

C14H28F6IrNO6S2- — CID 160744281

IUPACiridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)
SMILESCCCCC[N+](C)(CCC)CCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ir]
InChIInChI=1S/C12H28N.2CHF3O3S.Ir/c1-5-8-9-12-13(4,10-6-2)11-7-3;2*2-1(3,4)8(5,6)7;/h5-12H2,1-4H3;2*(H,5,6,7);/q+1;;;/p-2
InChIKeyGLFXWYRKGWJEJZ-UHFFFAOYSA-L
MW676.72 g/mol
LogP3.54
Rot. Bonds8

About iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)

iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate) (PubChem CID 160744281) has the molecular formula C14H28F6IrNO6S2- and a molecular weight of 676.72 g/mol. Its IUPAC name is iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameiridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)
PubChem CID160744281
Molecular FormulaC14H28F6IrNO6S2-
Molecular Weight676.72 g/mol
Exact Mass677.09
IUPAC Nameiridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)
SMILESCCCCC[N+](C)(CCC)CCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ir]
InChIInChI=1S/C12H28N.2CHF3O3S.Ir/c1-5-8-9-12-13(4,10-6-2)11-7-3;2*2-1(3,4)8(5,6)7;/h5-12H2,1-4H3;2*(H,5,6,7);/q+1;;;/p-2
InChIKeyGLFXWYRKGWJEJZ-UHFFFAOYSA-L
XLogP3.54
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.72
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(diethyl-heptyl-methylazanium);hydrazine;bis(trifluoromethanesulfonate)
CID 160864874
bis(decyl-methyl-dioctylazanium);sulfate
CID 175748947
ethyl-hexyl-dimethylazanium;bis(trifluoromethanesulfonate);yttrium
CID 159239563
propane-1-sulfonate;trihexyl(methyl)azanium
CID 87092948
bis(trifluoromethylsulfonyl)azanide;tris-decyl(methyl)azanium
CID 175748915
bis(trifluoromethylsulfonyl)azanide;didecyl-methyl-octylazanium
CID 175748919
methanol;bis(tributyl(methyl)azanium);sulfate
CID 173098043
bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
CID 175018005
bis(tributyl(methyl)azanium);bis(trifluoromethylsulfonylazanide)
CID 175848486
bis(didecyl(dimethyl)azanium);difluoromethanedisulfonate
CID 158618424
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
ethanesulfonate;tributyl(methyl)azanium
CID 127262895

Frequently Asked Questions

What is the IUPAC name of iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)?
The IUPAC name of iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate) (CID 160744281) is iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate).
What is the SMILES notation for iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)?
The canonical SMILES for iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate) is CCCCC[N+](C)(CCC)CCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Ir].
What is the InChIKey of iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)?
The InChIKey is GLFXWYRKGWJEJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H28N.2CHF3O3S.Ir/c1-5-8-9-12-13(4,10-6-2)11-7-3;2*2-1(3,4)8(5,6)7;/h5-12H2,1-4H3;2*(H,5,6,7);/q+1;;;/p-2.
What are the key properties of iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)?
iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate) has a molecular weight of 676.72 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 160744281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).