2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C18H36IN7S — CID 111763766

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111763766) has the molecular formula C18H36IN7S and a molecular weight of 509.51 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
• PubChem CID: 111763766
• Molecular Formula: C18H36IN7S
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.18
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
• SMILES: CCCN1CCC(N/C(=N/Cc2nnc(C)n2C)NCCCSC)CC1.I
• InChI: InChI=1S/C18H35N7S.HI/c1-5-10-25-11-7-16(8-12-25)21-18(19-9-6-13-26-4)20-14-17-23-22-15(2)24(17)3;/h16H,5-14H2,1-4H3,(H2,19,20,21);1H
• InChIKey: JNNRQZIDEAAGAM-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	2.40
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-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111763766) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/Cc2nnc(C)n2C)NCCCSC)CC1.I.

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

The InChIKey is JNNRQZIDEAAGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7S.HI/c1-5-10-25-11-7-16(8-12-25)21-18(19-9-6-13-26-4)20-14-17-23-22-15(2)24(17)3;/h16H,5-14H2,1-4H3,(H2,19,20,21);1H.

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 509.51 g/mol, XLogP of 2.40, 9 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-(3-methylsulfanylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111763766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).