N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C21H35IN4S — CID 109441562

About N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109441562) has the molecular formula C21H35IN4S and a molecular weight of 502.51 g/mol. Its IUPAC name is N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
• PubChem CID: 109441562
• Molecular Formula: C21H35IN4S
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.16
• IUPAC Name: N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1CCCN(C)C1c1cccs1)N1CC2CCCCC2C1.I
• InChI: InChI=1S/C21H34N4S.HI/c1-22-21(25-14-17-7-3-4-8-18(17)15-25)23-13-16-9-5-11-24(2)20(16)19-10-6-12-26-19;/h6,10,12,16-18,20H,3-5,7-9,11,13-15H2,1-2H3,(H,22,23);1H
• InChIKey: UZZQQUCCEWHZRM-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 30.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109441562) is N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCC1CCCN(C)C1c1cccs1)N1CC2CCCCC2C1.I.

What is the InChIKey of N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

The InChIKey is UZZQQUCCEWHZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4S.HI/c1-22-21(25-14-17-7-3-4-8-18(17)15-25)23-13-16-9-5-11-24(2)20(16)19-10-6-12-26-19;/h6,10,12,16-18,20H,3-5,7-9,11,13-15H2,1-2H3,(H,22,23);1H.

What are the key properties of N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?

N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 502.51 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109441562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).