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

C29H41N4O2S+ — CID 135998132

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

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 135998132) has the molecular formula C29H41N4O2S+ and a molecular weight of 509.74 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 4-tert-butylcyclohexane-1-carboxylate.

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 4-tert-butylcyclohexane-1-carboxylate
• PubChem CID: 135998132
• Molecular Formula: C29H41N4O2S+
• Molecular Weight: 509.74 g/mol
• Exact Mass: 509.29
• IUPAC Name: [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 4-tert-butylcyclohexane-1-carboxylate
• SMILES: Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(COC(=O)C2CCC(C(C)(C)C)CC2)CC1
• InChI: InChI=1S/C29H41N4O2S/c1-20-18-23-26(30-24-8-6-7-9-25(24)31-27(23)36-20)32-14-16-33(5,17-15-32)19-35-28(34)21-10-12-22(13-11-21)29(2,3)4/h6-9,18,21-22,31H,10-17,19H2,1-5H3/q+1
• InChIKey: JHCOOXAAABZJAZ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.74
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 4-tert-butylcyclohexane-1-carboxylate?

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 4-tert-butylcyclohexane-1-carboxylate (CID 135998132) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 4-tert-butylcyclohexane-1-carboxylate.

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 4-tert-butylcyclohexane-1-carboxylate?

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 4-tert-butylcyclohexane-1-carboxylate is Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(COC(=O)C2CCC(C(C)(C)C)CC2)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 4-tert-butylcyclohexane-1-carboxylate?

The InChIKey is JHCOOXAAABZJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N4O2S/c1-20-18-23-26(30-24-8-6-7-9-25(24)31-27(23)36-20)32-14-16-33(5,17-15-32)19-35-28(34)21-10-12-22(13-11-21)29(2,3)4/h6-9,18,21-22,31H,10-17,19H2,1-5H3/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 4-tert-butylcyclohexane-1-carboxylate?

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 509.74 g/mol, XLogP of 6.31, 3 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 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 135998132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).