N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate

C21H23F3N2O3S2 — CID 160823006

IUPACN,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate
SMILESCCN(CC)c1ccc(-c2ccc(-c3cc[n+](C)cc3)s2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H23N2S.CHF3O3S/c1-4-22(5-2)18-8-6-16(7-9-18)19-10-11-20(23-19)17-12-14-21(3)15-13-17;2-1(3,4)8(5,6)7/h6-15H,4-5H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeySFUGJUMNZSZGRV-UHFFFAOYSA-M
MW472.55 g/mol
LogP4.80
Rot. Bonds5

About N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate

N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate (PubChem CID 160823006) has the molecular formula C21H23F3N2O3S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate.

Molecular Properties

Compound NameN,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate
PubChem CID160823006
Molecular FormulaC21H23F3N2O3S2
Molecular Weight472.55 g/mol
Exact Mass472.11
IUPAC NameN,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate
SMILESCCN(CC)c1ccc(-c2ccc(-c3cc[n+](C)cc3)s2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H23N2S.CHF3O3S/c1-4-22(5-2)18-8-6-16(7-9-18)19-10-11-20(23-19)17-12-14-21(3)15-13-17;2-1(3,4)8(5,6)7/h6-15H,4-5H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeySFUGJUMNZSZGRV-UHFFFAOYSA-M
XLogP4.80
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate
CID 87095465
N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate
CID 87095523
N,N-diethyl-4-(trifluoromethylsulfonyl)aniline
CID 890760
potassium 1-(diethylamino)-4-sulfonatosulfanylbenzene
CID 21204713
4-[C-[4-(diethylamino)phenyl]-N-[(1-methylpyridin-1-ium-4-yl)methylideneamino]carbonimidoyl]-N,N-diethylaniline;methyl sulfate
CID 87673229
4-[4-[1-[4-(diethylamino)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N,N-diethylaniline
CID 177452620
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
[4-[bis[4-(dibutylamino)phenyl]azaniumyl]phenyl]-bis[4-(dibutylamino)phenyl]azanium;bis(trifluoromethanesulfonate)
CID 19975040
4-methyl-N-[4-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 18513254
1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 141175726
1-(diazonioamino)-4-(diethylamino)benzene;hydrogen sulfate
CID 172705641

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate?
The IUPAC name of N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate (CID 160823006) is N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate.
What is the SMILES notation for N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate?
The canonical SMILES for N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate is CCN(CC)c1ccc(-c2ccc(-c3cc[n+](C)cc3)s2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate?
The InChIKey is SFUGJUMNZSZGRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N2S.CHF3O3S/c1-4-22(5-2)18-8-6-16(7-9-18)19-10-11-20(23-19)17-12-14-21(3)15-13-17;2-1(3,4)8(5,6)7/h6-15H,4-5H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate?
N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate has a molecular weight of 472.55 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline;trifluoromethanesulfonate is sourced from PubChem (CID 160823006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).