2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H40IN7O — CID 111203849

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111203849) has the molecular formula C20H40IN7O and a molecular weight of 521.49 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111203849
• Molecular Formula: C20H40IN7O
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.23
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: Cc1nnc(C/N=C(/NCCCN2CCOCC2)NC(C)CCC(C)C)n1C.I
• InChI: InChI=1S/C20H39N7O.HI/c1-16(2)7-8-17(3)23-20(22-15-19-25-24-18(4)26(19)5)21-9-6-10-27-11-13-28-14-12-27;/h16-17H,6-15H2,1-5H3,(H2,21,22,23);1H
• InChIKey: KZYIXJQKOIRBGG-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111203849) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is Cc1nnc(C/N=C(/NCCCN2CCOCC2)NC(C)CCC(C)C)n1C.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is KZYIXJQKOIRBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N7O.HI/c1-16(2)7-8-17(3)23-20(22-15-19-25-24-18(4)26(19)5)21-9-6-10-27-11-13-28-14-12-27;/h16-17H,6-15H2,1-5H3,(H2,21,22,23);1H.

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 521.49 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111203849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).