1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium

C20H22NS+ — CID 123690033

IUPAC1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium
SMILESC=C(CC)[n+]1ccccc1-c1sc2ccccc2c1CCC
InChIInChI=1S/C20H22NS/c1-4-10-17-16-11-6-7-13-19(16)22-20(17)18-12-8-9-14-21(18)15(3)5-2/h6-9,11-14H,3-5,10H2,1-2H3/q+1
InChIKeyDJLJHJUEELNPEM-UHFFFAOYSA-N
MW308.47 g/mol
LogP5.69
Rot. Bonds5

About 1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium

1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium (PubChem CID 123690033) has the molecular formula C20H22NS+ and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium
PubChem CID123690033
Molecular FormulaC20H22NS+
Molecular Weight308.47 g/mol
Exact Mass308.15
IUPAC Name1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium
SMILESC=C(CC)[n+]1ccccc1-c1sc2ccccc2c1CCC
InChIInChI=1S/C20H22NS/c1-4-10-17-16-11-6-7-13-19(16)22-20(17)18-12-8-9-14-21(18)15(3)5-2/h6-9,11-14H,3-5,10H2,1-2H3/q+1
InChIKeyDJLJHJUEELNPEM-UHFFFAOYSA-N
XLogP5.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.69
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 1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium?
The IUPAC name of 1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium (CID 123690033) is 1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium.
What is the SMILES notation for 1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium?
The canonical SMILES for 1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium is C=C(CC)[n+]1ccccc1-c1sc2ccccc2c1CCC.
What is the InChIKey of 1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium?
The InChIKey is DJLJHJUEELNPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NS/c1-4-10-17-16-11-6-7-13-19(16)22-20(17)18-12-8-9-14-21(18)15(3)5-2/h6-9,11-14H,3-5,10H2,1-2H3/q+1.
What are the key properties of 1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium?
1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium has a molecular weight of 308.47 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-2-yl-2-(3-propyl-1-benzothiophen-2-yl)pyridin-1-ium is sourced from PubChem (CID 123690033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).