1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)

C22H25F6IN4O6S2 — CID 15783561

IUPAC1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)
SMILESCN(C)c1cc[n+](I(c2ccccc2)[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H25IN4.2CHF3O3S/c1-22(2)19-10-14-24(15-11-19)21(18-8-6-5-7-9-18)25-16-12-20(13-17-25)23(3)4;2*2-1(3,4)8(5,6)7/h5-17H,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyVZUOUHAKPLDAEN-UHFFFAOYSA-L
MW746.49 g/mol
LogP3.10
Rot. Bonds5

About 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)

1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) (PubChem CID 15783561) has the molecular formula C22H25F6IN4O6S2 and a molecular weight of 746.49 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)
PubChem CID15783561
Molecular FormulaC22H25F6IN4O6S2
Molecular Weight746.49 g/mol
Exact Mass746.02
IUPAC Name1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)
SMILESCN(C)c1cc[n+](I(c2ccccc2)[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H25IN4.2CHF3O3S/c1-22(2)19-10-14-24(15-11-19)21(18-8-6-5-7-9-18)25-16-12-20(13-17-25)23(3)4;2*2-1(3,4)8(5,6)7/h5-17H,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyVZUOUHAKPLDAEN-UHFFFAOYSA-L
XLogP3.10
TPSA128.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenyl-di(pyridin-1-ium-1-yl)-lambda3-iodane;bis(trifluoromethanesulfonate)
CID 10941368
4-(Dimethylamino)-1-((trifluoromethyl)sulfonyl)pyridin-1-ium trifluoromethanesulfonate
CID 118877769
[Fe(OTf)2(mcp)]
CID 53314867
[Fe(OTf)2(tpa)]
CID 53314868
N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
CID 53314874
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
bis(acetonitrile);1-bis[4-(dimethylamino)pyridin-1-ium-1-yl]arsanyl-N,N-dimethylpyridin-1-ium-4-amine;tris(trifluoromethanesulfonate)
CID 139046317
3-Iodo-4-[2-[3-[2-(3-iodo-1-methylpyridin-1-ium-4-yl)ethynyl]phenyl]ethynyl]-1-methylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 139052222

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) (CID 15783561) is 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) is CN(C)c1cc[n+](I(c2ccccc2)[n+]2ccc(N(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)?
The InChIKey is VZUOUHAKPLDAEN-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H25IN4.2CHF3O3S/c1-22(2)19-10-14-24(15-11-19)21(18-8-6-5-7-9-18)25-16-12-20(13-17-25)23(3)4;2*2-1(3,4)8(5,6)7/h5-17H,1-4H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate)?
1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) has a molecular weight of 746.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)pyridin-1-ium-1-yl]-phenyl-lambda3-iodanyl]-N,N-dimethylpyridin-1-ium-4-amine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 15783561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).