N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate

C20H21BF4N2O — CID 10430587

IUPACN,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate
SMILESCN(C)c1ccc(/C=C/c2cc(-c3ccccc3)o[n+]2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C20H21N2O.BF4/c1-21(2)18-12-9-16(10-13-18)11-14-19-15-20(23-22(19)3)17-7-5-4-6-8-17;2-1(3,4)5/h4-15H,1-3H3;/q+1;-1
InChIKeyMVYMWRKMPFKZHN-UHFFFAOYSA-N
MW392.21 g/mol
LogP5.31
Rot. Bonds4

About N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate

N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate (PubChem CID 10430587) has the molecular formula C20H21BF4N2O and a molecular weight of 392.21 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate
PubChem CID10430587
Molecular FormulaC20H21BF4N2O
Molecular Weight392.21 g/mol
Exact Mass392.17
IUPAC NameN,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate
SMILESCN(C)c1ccc(/C=C/c2cc(-c3ccccc3)o[n+]2C)cc1.F[B-](F)(F)F
InChIInChI=1S/C20H21N2O.BF4/c1-21(2)18-12-9-16(10-13-18)11-14-19-15-20(23-22(19)3)17-7-5-4-6-8-17;2-1(3,4)5/h4-15H,1-3H3;/q+1;-1
InChIKeyMVYMWRKMPFKZHN-UHFFFAOYSA-N
XLogP5.31
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.21
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(E)-2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate
CID 11726195
2-methyl-3-[2-(4-methylphenyl)ethenyl]-5-phenyl-1,2-oxazol-2-ium tetrafluoroborate
CID 73074873
N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline tetrafluoroborate
CID 10455730
2-methyl-5-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
CID 10429650
5-(4-chlorophenyl)-2-methyl-3-[(E)-2-phenylethenyl]-1,2-oxazol-2-ium tetrafluoroborate
CID 10430063
N,N-dimethyl-4-[(E)-2-[2-methyl-5-(4-nitrophenyl)-1,2-oxazol-2-ium-3-yl]ethenyl]aniline
CID 10455731
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
CID 10251734
5-(4-methoxyphenyl)-2-methyl-3-[2-(4-methylphenyl)ethenyl]-1,2-oxazol-2-ium
CID 4128385
N,N-dimethyl-4-[2-(1-oxidopyridin-1-ium-2-yl)ethenyl]aniline
CID 3772673
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 5111246

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate (CID 10430587) is N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate is CN(C)c1ccc(/C=C/c2cc(-c3ccccc3)o[n+]2C)cc1.F[B-](F)(F)F.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate?
The InChIKey is MVYMWRKMPFKZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2O.BF4/c1-21(2)18-12-9-16(10-13-18)11-14-19-15-20(23-22(19)3)17-7-5-4-6-8-17;2-1(3,4)5/h4-15H,1-3H3;/q+1;-1.
What are the key properties of N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate?
N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate has a molecular weight of 392.21 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-(2-methyl-5-phenyl-1,2-oxazol-2-ium-3-yl)ethenyl]aniline tetrafluoroborate is sourced from PubChem (CID 10430587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).