4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

C23H22N3O+ — CID 12597871

IUPAC4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cc[n+](C)cc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H22N3O/c1-25(2)19-12-9-17(10-13-19)8-11-18-14-15-26(3)16-20(18)23-24-21-6-4-5-7-22(21)27-23/h4-16H,1-3H3/q+1
InChIKeyBBDPRISLGJCVIG-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.56
Rot. Bonds4

About 4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 12597871) has the molecular formula C23H22N3O+ and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
PubChem CID12597871
Molecular FormulaC23H22N3O+
Molecular Weight356.45 g/mol
Exact Mass356.18
IUPAC Name4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cc[n+](C)cc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H22N3O/c1-25(2)19-12-9-17(10-13-19)8-11-18-14-15-26(3)16-20(18)23-24-21-6-4-5-7-22(21)27-23/h4-16H,1-3H3/q+1
InChIKeyBBDPRISLGJCVIG-UHFFFAOYSA-N
XLogP4.56
TPSA33.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-dimethylpyridin-1-ium-3-yl)-1,3-benzoxazole
CID 12597855
2-[2-[2-[(E)-2-phenylethenyl]phenyl]phenyl]-1,3-benzoxazole
CID 70587821
2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-1,3-benzoxazol-6-ol
CID 25211972
2-[2-(1,3-benzoxazol-2-yl)-3-(2-phenylethenyl)phenyl]-1,3-benzoxazole
CID 66632970
4-[2-[4-[2-[4-[2-[2-[4-[4-(dimethylamino)phenyl]-5-phenyl-1,3-oxazol-2-yl]phenyl]ethenyl]phenyl]ethenyl]phenyl]-5-phenyl-1,3-oxazol-4-yl]-N,N-dimethylaniline
CID 69129528
4-aminobenzoic acid;2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole
CID 175306956
5-methyl-2-[2-(2-phenylethenyl)phenyl]-1,3-benzoxazole
CID 67188632
4-[(E)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethenyl]-N,N-dimethylaniline
CID 25211870
2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-ol
CID 69474101
4-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-4-yl]ethenyl]-N,N-dimethylaniline
CID 7085505
2-[4-(1,3-benzoxazol-2-ylamino)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3,5-triazin-2-yl]phenol
CID 135579645
4-[(E)-2-[6-(1H-benzimidazol-2-yl)-1-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 12605843

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (CID 12597871) is 4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2cc[n+](C)cc2-c2nc3ccccc3o2)cc1.
What is the InChIKey of 4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is BBDPRISLGJCVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N3O/c1-25(2)19-12-9-17(10-13-19)8-11-18-14-15-26(3)16-20(18)23-24-21-6-4-5-7-22(21)27-23/h4-16H,1-3H3/q+1.
What are the key properties of 4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 356.45 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-(1,3-benzoxazol-2-yl)-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 12597871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).