1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide

C30H39IN4OS — CID 160665965

About 1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide

1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide (PubChem CID 160665965) has the molecular formula C30H39IN4OS and a molecular weight of 630.64 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide
• PubChem CID: 160665965
• Molecular Formula: C30H39IN4OS
• Molecular Weight: 630.64 g/mol
• Exact Mass: 630.19
• IUPAC Name: 1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide
• SMILES: Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(CCC(=O)C23CC4CC(CC(C4)C2)C3)CC1.[I-]
• InChI: InChI=1S/C30H39N4OS.HI/c1-20-13-24-28(31-25-5-3-4-6-26(25)32-29(24)36-20)33-8-11-34(2,12-9-33)10-7-27(35)30-17-21-14-22(18-30)16-23(15-21)19-30;/h3-6,13,21-23,32H,7-12,14-19H2,1-2H3;1H/q+1;/p-1
• InChIKey: JNFAQVWQXPBKIA-UHFFFAOYSA-M
• XLogP: 3.13
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.64
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide?

The IUPAC name of 1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide (CID 160665965) is 1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide.

What is the SMILES notation for 1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide?

The canonical SMILES for 1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide is Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(CCC(=O)C23CC4CC(CC(C4)C2)C3)CC1.[I-].

What is the InChIKey of 1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide?

The InChIKey is JNFAQVWQXPBKIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39N4OS.HI/c1-20-13-24-28(31-25-5-3-4-6-26(25)32-29(24)36-20)33-8-11-34(2,12-9-33)10-7-27(35)30-17-21-14-22(18-30)16-23(15-21)19-30;/h3-6,13,21-23,32H,7-12,14-19H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide?

1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide has a molecular weight of 630.64 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]propan-1-one iodide is sourced from PubChem (CID 160665965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).