2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide

C33H43IN8O2S — CID 135546556

About 2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide

2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide (PubChem CID 135546556) has the molecular formula C33H43IN8O2S and a molecular weight of 742.73 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide.

Molecular Properties

• Compound Name: 2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide
• PubChem CID: 135546556
• Molecular Formula: C33H43IN8O2S
• Molecular Weight: 742.73 g/mol
• Exact Mass: 742.23
• IUPAC Name: 2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide
• SMILES: Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCCC1C(=S)N1CCC[N+](C)(C)CC1.[I-]
• InChI: InChI=1S/C33H42N8O2S.HI/c1-23-19-24(31(42)40-22-26-21-35-37(2)30(26)36-27-9-5-6-10-28(27)40)12-13-25(23)20-34-33(43)39-15-7-11-29(39)32(44)38-14-8-17-41(3,4)18-16-38;/h5-6,9-10,12-13,19,21,29H,7-8,11,14-18,20,22H2,1-4H3,(H-,34,35,36,43);1H
• InChIKey: TYUUSEGWQUSBKK-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 85.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.73
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide?

The IUPAC name of 2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide (CID 135546556) is 2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide.

What is the SMILES notation for 2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide?

The canonical SMILES for 2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide is Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCCC1C(=S)N1CCC[N+](C)(C)CC1.[I-].

What is the InChIKey of 2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide?

The InChIKey is TYUUSEGWQUSBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O2S.HI/c1-23-19-24(31(42)40-22-26-21-35-37(2)30(26)36-27-9-5-6-10-28(27)40)12-13-25(23)20-34-33(43)39-15-7-11-29(39)32(44)38-14-8-17-41(3,4)18-16-38;/h5-6,9-10,12-13,19,21,29H,7-8,11,14-18,20,22H2,1-4H3,(H-,34,35,36,43);1H.

What are the key properties of 2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide?

2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide has a molecular weight of 742.73 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-dimethyl-1,4-diazepan-4-ium-1-carbothioyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-1-carboxamide iodide is sourced from PubChem (CID 135546556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).