[1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide

C40H67IN4O2S — CID 53259274

About [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide

[1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide (PubChem CID 53259274) has the molecular formula C40H67IN4O2S and a molecular weight of 794.97 g/mol. Its IUPAC name is [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide.

Molecular Properties

• Compound Name: [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide
• PubChem CID: 53259274
• Molecular Formula: C40H67IN4O2S
• Molecular Weight: 794.97 g/mol
• Exact Mass: 794.40
• IUPAC Name: [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide
• SMILES: CCCCCCCCCCC(CCCCCCCCCC)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3NC3=C2C=S(C)C3)CC1.[I-]
• InChI: InChI=1S/C40H67N4O2S.HI/c1-5-7-9-11-13-15-17-19-23-34(24-20-18-16-14-12-10-8-6-2)40(45)46-33-44(3)29-27-43(28-30-44)39-35-31-47(4)32-38(35)41-36-25-21-22-26-37(36)42-39;/h21-22,25-26,31,34,41H,5-20,23-24,27-30,32-33H2,1-4H3;1H/q+1;/p-1
• InChIKey: RKHPDSLAICDFPZ-UHFFFAOYSA-M
• XLogP: 7.06
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.97
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide?

The IUPAC name of [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide (CID 53259274) is [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide.

What is the SMILES notation for [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide?

The canonical SMILES for [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide is CCCCCCCCCCC(CCCCCCCCCC)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3NC3=C2C=S(C)C3)CC1.[I-].

What is the InChIKey of [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide?

The InChIKey is RKHPDSLAICDFPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H67N4O2S.HI/c1-5-7-9-11-13-15-17-19-23-34(24-20-18-16-14-12-10-8-6-2)40(45)46-33-44(3)29-27-43(28-30-44)39-35-31-47(4)32-38(35)41-36-25-21-22-26-37(36)42-39;/h21-22,25-26,31,34,41H,5-20,23-24,27-30,32-33H2,1-4H3;1H/q+1;/p-1.

What are the key properties of [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide?

[1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide has a molecular weight of 794.97 g/mol, XLogP of 7.06, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate iodide is sourced from PubChem (CID 53259274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).