5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium

C21H22N2S+2 — CID 171729560

IUPAC5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium
SMILESC=Cc1cc[n+](Cc2ccc(C[n+]3csc(C=C)c3C)cc2)cc1
InChIInChI=1S/C21H22N2S/c1-4-18-10-12-22(13-11-18)14-19-6-8-20(9-7-19)15-23-16-24-21(5-2)17(23)3/h4-13,16H,1-2,14-15H2,3H3/q+2
InChIKeyLAVGCLXBURUKHM-UHFFFAOYSA-N
MW334.49 g/mol
LogP4.01
Rot. Bonds6

About 5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium

5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium (PubChem CID 171729560) has the molecular formula C21H22N2S+2 and a molecular weight of 334.49 g/mol. Its IUPAC name is 5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium
PubChem CID171729560
Molecular FormulaC21H22N2S+2
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium
SMILESC=Cc1cc[n+](Cc2ccc(C[n+]3csc(C=C)c3C)cc2)cc1
InChIInChI=1S/C21H22N2S/c1-4-18-10-12-22(13-11-18)14-19-6-8-20(9-7-19)15-23-16-24-21(5-2)17(23)3/h4-13,16H,1-2,14-15H2,3H3/q+2
InChIKeyLAVGCLXBURUKHM-UHFFFAOYSA-N
XLogP4.01
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium?
The IUPAC name of 5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium (CID 171729560) is 5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium.
What is the SMILES notation for 5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium?
The canonical SMILES for 5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium is C=Cc1cc[n+](Cc2ccc(C[n+]3csc(C=C)c3C)cc2)cc1.
What is the InChIKey of 5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium?
The InChIKey is LAVGCLXBURUKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S/c1-4-18-10-12-22(13-11-18)14-19-6-8-20(9-7-19)15-23-16-24-21(5-2)17(23)3/h4-13,16H,1-2,14-15H2,3H3/q+2.
What are the key properties of 5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium?
5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium has a molecular weight of 334.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-3-[[4-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 171729560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).