N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide

C22H32IN7 — CID 111218822

About N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111218822) has the molecular formula C22H32IN7 and a molecular weight of 521.45 g/mol. Its IUPAC name is N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111218822
• Molecular Formula: C22H32IN7
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.18
• IUPAC Name: N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCc1nnc2n1CCCC2)N1CCN(C/C=C/c2ccccc2)CC1.I
• InChI: InChI=1S/C22H31N7.HI/c1-23-22(24-18-21-26-25-20-11-5-6-13-29(20)21)28-16-14-27(15-17-28)12-7-10-19-8-3-2-4-9-19;/h2-4,7-10H,5-6,11-18H2,1H3,(H,23,24);1H/b10-7+
• InChIKey: LPPBDLWLBKSTJQ-HCUGZAAXSA-N
• XLogP: 2.64
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
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 N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide (CID 111218822) is N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCc1nnc2n1CCCC2)N1CCN(C/C=C/c2ccccc2)CC1.I.

What is the InChIKey of N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is LPPBDLWLBKSTJQ-HCUGZAAXSA-N. The full InChI is InChI=1S/C22H31N7.HI/c1-23-22(24-18-21-26-25-20-11-5-6-13-29(20)21)28-16-14-27(15-17-28)12-7-10-19-8-3-2-4-9-19;/h2-4,7-10H,5-6,11-18H2,1H3,(H,23,24);1H/b10-7+;.

What are the key properties of N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide?

N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111218822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).