(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone

C15H22NOS+ — CID 3152705

IUPAC(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone
SMILESCCC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2
InChIInChI=1S/C15H22NOS/c1-2-7-16-8-5-12(6-9-16)13(11-16)15(17)14-4-3-10-18-14/h3-4,10,12-13H,2,5-9,11H2,1H3/q+1
InChIKeySXNLYKALCQBBGR-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.20
Rot. Bonds4

About (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone

(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone (PubChem CID 3152705) has the molecular formula C15H22NOS+ and a molecular weight of 264.41 g/mol. Its IUPAC name is (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone.

Molecular Properties

Compound Name(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone
PubChem CID3152705
Molecular FormulaC15H22NOS+
Molecular Weight264.41 g/mol
Exact Mass264.14
IUPAC Name(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone
SMILESCCC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2
InChIInChI=1S/C15H22NOS/c1-2-7-16-8-5-12(6-9-16)13(11-16)15(17)14-4-3-10-18-14/h3-4,10,12-13H,2,5-9,11H2,1H3/q+1
InChIKeySXNLYKALCQBBGR-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone?
The IUPAC name of (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone (CID 3152705) is (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone.
What is the SMILES notation for (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone?
The canonical SMILES for (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone is CCC[N+]12CCC(CC1)C(C(=O)c1cccs1)C2.
What is the InChIKey of (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone?
The InChIKey is SXNLYKALCQBBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NOS/c1-2-7-16-8-5-12(6-9-16)13(11-16)15(17)14-4-3-10-18-14/h3-4,10,12-13H,2,5-9,11H2,1H3/q+1.
What are the key properties of (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone?
(1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone has a molecular weight of 264.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyl-1-azoniabicyclo[2.2.2]octan-3-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 3152705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).