1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

C23H40IN5OS — CID 111718991

About 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111718991) has the molecular formula C23H40IN5OS and a molecular weight of 561.58 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111718991
• Molecular Formula: C23H40IN5OS
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.20
• IUPAC Name: 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCC(C)N(C)Cc1ccccc1)NCC1(N2CCOCC2)CCSC1.I
• InChI: InChI=1S/C23H39N5OS.HI/c1-20(27(3)17-21-7-5-4-6-8-21)9-11-25-22(24-2)26-18-23(10-16-30-19-23)28-12-14-29-15-13-28;/h4-8,20H,9-19H2,1-3H3,(H2,24,25,26);1H
• InChIKey: LBCPOJHZEGESLU-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	2.89
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-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (CID 111718991) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCC(C)N(C)Cc1ccccc1)NCC1(N2CCOCC2)CCSC1.I.

What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is LBCPOJHZEGESLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5OS.HI/c1-20(27(3)17-21-7-5-4-6-8-21)9-11-25-22(24-2)26-18-23(10-16-30-19-23)28-12-14-29-15-13-28;/h4-8,20H,9-19H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 561.58 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111718991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).