1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

C18H39IN4O3S — CID 111634884

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide

1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111634884) has the molecular formula C18H39IN4O3S and a molecular weight of 518.51 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111634884
• Molecular Formula: C18H39IN4O3S
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.18
• IUPAC Name: 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCC1CN(CC(C)C)CCO1)NCC(C)(C)CCS(C)(=O)=O.I
• InChI: InChI=1S/C18H38N4O3S.HI/c1-15(2)12-22-8-9-25-16(13-22)11-20-17(19-5)21-14-18(3,4)7-10-26(6,23)24;/h15-16H,7-14H2,1-6H3,(H2,19,20,21);1H
• InChIKey: PUGQHLVVVBRDLK-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide (CID 111634884) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is C/N=C(/NCC1CN(CC(C)C)CCO1)NCC(C)(C)CCS(C)(=O)=O.I.

What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

The InChIKey is PUGQHLVVVBRDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O3S.HI/c1-15(2)12-22-8-9-25-16(13-22)11-20-17(19-5)21-14-18(3,4)7-10-26(6,23)24;/h15-16H,7-14H2,1-6H3,(H2,19,20,21);1H.

What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide?

1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 518.51 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111634884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).