1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

C25H35IN6 — CID 111330321

About 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide

1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111330321) has the molecular formula C25H35IN6 and a molecular weight of 546.50 g/mol. Its IUPAC name is 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111330321
• Molecular Formula: C25H35IN6
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.20
• IUPAC Name: 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc2n1CCCCC2)NC(C)c1cccc2ccccc12.I
• InChI: InChI=1S/C25H34N6.HI/c1-3-26-25(28-19(2)21-14-9-12-20-11-6-7-13-22(20)21)27-17-10-16-24-30-29-23-15-5-4-8-18-31(23)24;/h6-7,9,11-14,19H,3-5,8,10,15-18H2,1-2H3,(H2,26,27,28);1H
• InChIKey: UMKTUTLCVTYISQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 111330321) is 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nnc2n1CCCCC2)NC(C)c1cccc2ccccc12.I.

What is the InChIKey of 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The InChIKey is UMKTUTLCVTYISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6.HI/c1-3-26-25(28-19(2)21-14-9-12-20-11-6-7-13-22(20)21)27-17-10-16-24-30-29-23-15-5-4-8-18-31(23)24;/h6-7,9,11-14,19H,3-5,8,10,15-18H2,1-2H3,(H2,26,27,28);1H.

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

1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 546.50 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111330321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).