1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

C20H40IN7O — CID 111691869

About 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111691869) has the molecular formula C20H40IN7O and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111691869
• Molecular Formula: C20H40IN7O
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.23
• IUPAC Name: 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCN(C(C)C)C(C)C)NCCCn1nc2n(c1=O)CCCC2.I
• InChI: InChI=1S/C20H39N7O.HI/c1-16(2)25(17(3)4)14-8-11-22-19(21-5)23-12-9-15-27-20(28)26-13-7-6-10-18(26)24-27;/h16-17H,6-15H2,1-5H3,(H2,21,22,23);1H
• InChIKey: ZMGUWLBESJGXQP-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 79.48 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	2.06
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 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 111691869) is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)NCCCn1nc2n(c1=O)CCCC2.I.

What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

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

What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 521.49 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111691869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).