4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)

C30H32F6N4O6S2 — CID 139039420

IUPAC4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
SMILESCN(C)c1ccc(-c2cc[n+](CC[n+]3ccc(-c4ccc(N(C)C)cc4)cc3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H32N4.2CHF3O3S/c1-29(2)27-9-5-23(6-10-27)25-13-17-31(18-14-25)21-22-32-19-15-26(16-20-32)24-7-11-28(12-8-24)30(3)4;2*2-1(3,4)8(5,6)7/h5-20H,21-22H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyRGZDAMBKKOJGKZ-UHFFFAOYSA-L
MW722.73 g/mol
LogP4.53
Rot. Bonds7

About 4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)

4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (PubChem CID 139039420) has the molecular formula C30H32F6N4O6S2 and a molecular weight of 722.73 g/mol. Its IUPAC name is 4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
PubChem CID139039420
Molecular FormulaC30H32F6N4O6S2
Molecular Weight722.73 g/mol
Exact Mass722.17
IUPAC Name4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
SMILESCN(C)c1ccc(-c2cc[n+](CC[n+]3ccc(-c4ccc(N(C)C)cc4)cc3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H32N4.2CHF3O3S/c1-29(2)27-9-5-23(6-10-27)25-13-17-31(18-14-25)21-22-32-19-15-26(16-20-32)24-7-11-28(12-8-24)30(3)4;2*2-1(3,4)8(5,6)7/h5-20H,21-22H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyRGZDAMBKKOJGKZ-UHFFFAOYSA-L
XLogP4.53
TPSA128.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.73
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)-4-(isopropylsulfonyl)piperazine
CID 121481824
(E)-1-(cyclopropylsulfonyl)-4-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)piperazine
CID 121481838
(E)-1-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)-4-(trifluoromethylsulfonyl)piperazine
CID 91664365
US9725436, Entry 3
CID 121481829
(E)-1-(ethylsulfonyl)-4-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)piperazine
CID 122439274
1-[[2-Fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]-4-methylsulfonylpiperazine
CID 56665736
1-Methylsulfonyl-4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 56675898
1-[4-[(E)-2-(3-chloro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(difluoromethylsulfonyl)piperazine
CID 145961601
1-(difluoromethylsulfonyl)-4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazine
CID 145962556
N-[2-fluoro-4-(4-fluorophenyl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 73352682
1-(Cyclopropylsulfonyl)-4-(4-(3-fluoro-5-(pyridin-4-yl)phenethyl)phenyl)piperazine
CID 121481826
1-(4-(3-Fluoro-5-(pyridin-4-yl)phenethyl)phenyl)-4-(trifluoromethyl sulfonyl)piperazine
CID 121481835

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The IUPAC name of 4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (CID 139039420) is 4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).
What is the SMILES notation for 4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The canonical SMILES for 4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is CN(C)c1ccc(-c2cc[n+](CC[n+]3ccc(-c4ccc(N(C)C)cc4)cc3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The InChIKey is RGZDAMBKKOJGKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H32N4.2CHF3O3S/c1-29(2)27-9-5-23(6-10-27)25-13-17-31(18-14-25)21-22-32-19-15-26(16-20-32)24-7-11-28(12-8-24)30(3)4;2*2-1(3,4)8(5,6)7/h5-20H,21-22H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) has a molecular weight of 722.73 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[4-[4-(dimethylamino)phenyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139039420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).