1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide

C19H31IN6O2 — CID 119158180

About 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide (PubChem CID 119158180) has the molecular formula C19H31IN6O2 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
• PubChem CID: 119158180
• Molecular Formula: C19H31IN6O2
• Molecular Weight: 502.40 g/mol
• Exact Mass: 502.16
• IUPAC Name: 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCC1CCc2nnc(C)n2C1)NCC(C)(O)c1cc(C)oc1C.I
• InChI: InChI=1S/C19H30N6O2.HI/c1-12-8-16(13(2)27-12)19(4,26)11-22-18(20-5)21-9-15-6-7-17-24-23-14(3)25(17)10-15;/h8,15,26H,6-7,9-11H2,1-5H3,(H2,20,21,22);1H
• InChIKey: DHFYZMGGYJCSJS-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 100.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide (CID 119158180) is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCc2nnc(C)n2C1)NCC(C)(O)c1cc(C)oc1C.I.

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

The InChIKey is DHFYZMGGYJCSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2.HI/c1-12-8-16(13(2)27-12)19(4,26)11-22-18(20-5)21-9-15-6-7-17-24-23-14(3)25(17)10-15;/h8,15,26H,6-7,9-11H2,1-5H3,(H2,20,21,22);1H.

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

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide has a molecular weight of 502.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methyl-3-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119158180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).