bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)

C28H36AsF9N8O9S3 — CID 139046317

IUPACbis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CN(C)c1cc[n+]([As]([n+]2ccc(N(C)C)cc2)[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H30AsN6.2C2H3N.3CHF3O3S/c1-23(2)19-7-13-26(14-8-19)22(27-15-9-20(10-16-27)24(3)4)28-17-11-21(12-18-28)25(5)6;2*1-2-3;3*2-1(3,4)8(5,6)7/h7-18H,1-6H3;2*1H3;3*(H,5,6,7)/q+3;;;;;/p-3
InChIKeyMUTNXXGPZZPFQR-UHFFFAOYSA-K
MW970.75 g/mol
LogP1.89
Rot. Bonds6

About bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)

bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate) (PubChem CID 139046317) has the molecular formula C28H36AsF9N8O9S3 and a molecular weight of 970.75 g/mol. Its IUPAC name is bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)
PubChem CID139046317
Molecular FormulaC28H36AsF9N8O9S3
Molecular Weight970.75 g/mol
Exact Mass970.08
IUPAC Namebis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)
SMILESCC#N.CC#N.CN(C)c1cc[n+]([As]([n+]2ccc(N(C)C)cc2)[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H30AsN6.2C2H3N.3CHF3O3S/c1-23(2)19-7-13-26(14-8-19)22(27-15-9-20(10-16-27)24(3)4)28-17-11-21(12-18-28)25(5)6;2*1-2-3;3*2-1(3,4)8(5,6)7/h7-18H,1-6H3;2*1H3;3*(H,5,6,7)/q+3;;;;;/p-3
InChIKeyMUTNXXGPZZPFQR-UHFFFAOYSA-K
XLogP1.89
TPSA240.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.75
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Bis(4-dimethylaminopyridin-1-ium-1-yl)phenyliodane bis(trifluoromethanesulfonate)
CID 15783561
4-(Dimethylamino)-1-((trifluoromethyl)sulfonyl)pyridin-1-ium trifluoromethanesulfonate
CID 118877769
Copper;tetrakis(pyridine);bis(trifluoromethanesulfonate)
CID 139159651
[Fe(OTf)2(tpa)]
CID 53314868
Tris-[4-(dimethylamino)pyridinium]-phosphine tris(trifluoromethanesulfonate)
CID 86583131
4,4'-[(2-Aminophenyl)azanediyl]bis(1-methylpyridin-1-ium)-triflate
CID 129770482
1-Butyl-4-(dimethylamino)pyridinium bis(trifluoromethane)sulfonimide
CID 129842409
bis(N,N-dimethylpyridin-4-amine);triphenyl-bis(trifluoromethylsulfonyloxy)bismuth
CID 138974231
Bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile)
CID 139037027
1,2-Bis(2,2,4,4,5,5-hexakis(2,4,6-trimethylphenyl)-3-methyl-2,4,5-trisila-1,3-distannabicylo[1.1.1]pentan)ethyne
CID 139042611
[nhexpy]NTF2
CID 139113918
Tris(1-oxidopyridin-1-ium);bis(oxygen(2-));bis(trifluoromethanesulfonate);uranium
CID 139123352

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)?
The IUPAC name of bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate) (CID 139046317) is bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate).
What is the SMILES notation for bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)?
The canonical SMILES for bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate) is CC#N.CC#N.CN(C)c1cc[n+]([As]([n+]2ccc(N(C)C)cc2)[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)?
The InChIKey is MUTNXXGPZZPFQR-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H30AsN6.2C2H3N.3CHF3O3S/c1-23(2)19-7-13-26(14-8-19)22(27-15-9-20(10-16-27)24(3)4)28-17-11-21(12-18-28)25(5)6;2*1-2-3;3*2-1(3,4)8(5,6)7/h7-18H,1-6H3;2*1H3;3*(H,5,6,7)/q+3;;;;;/p-3.
What are the key properties of bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)?
bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate) has a molecular weight of 970.75 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139046317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).