3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one

C25H24NO3S+ — CID 10387306

IUPAC3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one
SMILESCOc1cc2cc(C(=O)CCc3cc[n+](Cc4ccccc4)cc3)sc2cc1OC
InChIInChI=1S/C25H24NO3S/c1-28-22-14-20-15-25(30-24(20)16-23(22)29-2)21(27)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19/h3-7,10-16H,8-9,17H2,1-2H3/q+1
InChIKeyBMJHCSGGVPNGEK-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.07
Rot. Bonds8

About 3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one

3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one (PubChem CID 10387306) has the molecular formula C25H24NO3S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one
PubChem CID10387306
Molecular FormulaC25H24NO3S+
Molecular Weight418.54 g/mol
Exact Mass418.15
IUPAC Name3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one
SMILESCOc1cc2cc(C(=O)CCc3cc[n+](Cc4ccccc4)cc3)sc2cc1OC
InChIInChI=1S/C25H24NO3S/c1-28-22-14-20-15-25(30-24(20)16-23(22)29-2)21(27)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19/h3-7,10-16H,8-9,17H2,1-2H3/q+1
InChIKeyBMJHCSGGVPNGEK-UHFFFAOYSA-N
XLogP5.07
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one?
The IUPAC name of 3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one (CID 10387306) is 3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one is COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccccc4)cc3)sc2cc1OC.
What is the InChIKey of 3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one?
The InChIKey is BMJHCSGGVPNGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24NO3S/c1-28-22-14-20-15-25(30-24(20)16-23(22)29-2)21(27)9-8-18-10-12-26(13-11-18)17-19-6-4-3-5-7-19/h3-7,10-16H,8-9,17H2,1-2H3/q+1.
What are the key properties of 3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one?
3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one has a molecular weight of 418.54 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyridin-1-ium-4-yl)-1-(5,6-dimethoxy-1-benzothiophen-2-yl)propan-1-one is sourced from PubChem (CID 10387306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).