1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone

C24H33N2O3S+ — CID 8790662

About 1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone

1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone (PubChem CID 8790662) has the molecular formula C24H33N2O3S+ and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone
• PubChem CID: 8790662
• Molecular Formula: C24H33N2O3S+
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.22
• IUPAC Name: 1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone
• SMILES: COc1cc2c(cc1OC)[C@@H](c1cccs1)[NH+](CC(=O)N1CCCCCCC1)CC2
• InChI: InChI=1S/C24H32N2O3S/c1-28-20-15-18-10-13-26(17-23(27)25-11-6-4-3-5-7-12-25)24(22-9-8-14-30-22)19(18)16-21(20)29-2/h8-9,14-16,24H,3-7,10-13,17H2,1-2H3/p+1/t24-/m0/s1
• InChIKey: JUDKCNUPDLCOON-DEOSSOPVSA-O
• XLogP: 3.09
• TPSA: 43.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone?

The IUPAC name of 1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone (CID 8790662) is 1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone.

What is the SMILES notation for 1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone?

The canonical SMILES for 1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone is COc1cc2c(cc1OC)[C@@H](c1cccs1)[NH+](CC(=O)N1CCCCCCC1)CC2.

What is the InChIKey of 1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone?

The InChIKey is JUDKCNUPDLCOON-DEOSSOPVSA-O. The full InChI is InChI=1S/C24H32N2O3S/c1-28-20-15-18-10-13-26(17-23(27)25-11-6-4-3-5-7-12-25)24(22-9-8-14-30-22)19(18)16-21(20)29-2/h8-9,14-16,24H,3-7,10-13,17H2,1-2H3/p+1/t24-/m0/s1.

What are the key properties of 1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone?

1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone has a molecular weight of 429.61 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azocan-1-yl)-2-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]ethanone is sourced from PubChem (CID 8790662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).