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

C34H53N4O2S+ — CID 135998120

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

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl hexadecanoate (PubChem CID 135998120) has the molecular formula C34H53N4O2S+ and a molecular weight of 581.89 g/mol. Its IUPAC name is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl hexadecanoate.

Molecular Properties

• Compound Name: [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl hexadecanoate
• PubChem CID: 135998120
• Molecular Formula: C34H53N4O2S+
• Molecular Weight: 581.89 g/mol
• Exact Mass: 581.39
• IUPAC Name: [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
• InChI: InChI=1S/C34H53N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-32(39)40-27-38(3)24-22-37(23-25-38)33-29-26-28(2)41-34(29)36-31-20-18-17-19-30(31)35-33/h17-20,26,36H,4-16,21-25,27H2,1-3H3/q+1
• InChIKey: LLZOMQATCSFVPB-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.89
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl hexadecanoate (CID 135998120) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl hexadecanoate.

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

The canonical SMILES for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1.

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

The InChIKey is LLZOMQATCSFVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-32(39)40-27-38(3)24-22-37(23-25-38)33-29-26-28(2)41-34(29)36-31-20-18-17-19-30(31)35-33/h17-20,26,36H,4-16,21-25,27H2,1-3H3/q+1.

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

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl hexadecanoate has a molecular weight of 581.89 g/mol, XLogP of 8.94, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl hexadecanoate is sourced from PubChem (CID 135998120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).