2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H38IN7O — CID 110040789

About 2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110040789) has the molecular formula C20H38IN7O and a molecular weight of 519.48 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110040789
• Molecular Formula: C20H38IN7O
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.22
• IUPAC Name: 2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC1CCc2nc(C)nn2C1.I
• InChI: InChI=1S/C20H37N7O.HI/c1-6-8-9-16(7-2)12-21-20(22-13-19(28)26(4)5)24-17-10-11-18-23-15(3)25-27(18)14-17;/h16-17H,6-14H2,1-5H3,(H2,21,22,24);1H
• InChIKey: PGLATTPHCQVOIN-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 87.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	2.36
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 2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110040789) is 2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC1CCc2nc(C)nn2C1.I.

What is the InChIKey of 2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is PGLATTPHCQVOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O.HI/c1-6-8-9-16(7-2)12-21-20(22-13-19(28)26(4)5)24-17-10-11-18-23-15(3)25-27(18)14-17;/h16-17H,6-14H2,1-5H3,(H2,21,22,24);1H.

What are the key properties of 2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 519.48 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2-ethylhexylamino)-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110040789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).