N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide

C18H33IN6O — CID 111321601

About N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide

N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111321601) has the molecular formula C18H33IN6O and a molecular weight of 476.41 g/mol. Its IUPAC name is N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 111321601
• Molecular Formula: C18H33IN6O
• Molecular Weight: 476.41 g/mol
• Exact Mass: 476.18
• IUPAC Name: N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCC(O)CC1.I
• InChI: InChI=1S/C18H32N6O.HI/c1-2-19-18(23-13-9-15(25)10-14-23)20-11-6-8-17-22-21-16-7-4-3-5-12-24(16)17;/h15,25H,2-14H2,1H3,(H,19,20);1H
• InChIKey: LUZNRRJYMFRXQK-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 78.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.41
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide (CID 111321601) is N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCC(O)CC1.I.

What is the InChIKey of N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide?

The InChIKey is LUZNRRJYMFRXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O.HI/c1-2-19-18(23-13-9-15(25)10-14-23)20-11-6-8-17-22-21-16-7-4-3-5-12-24(16)17;/h15,25H,2-14H2,1H3,(H,19,20);1H.

What are the key properties of N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide?

N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 476.41 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111321601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).