1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

C22H33IN6 — CID 111541147

About 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 111541147) has the molecular formula C22H33IN6 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
• PubChem CID: 111541147
• Molecular Formula: C22H33IN6
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.18
• IUPAC Name: 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
• SMILES: Cc1nnc(C/N=C(\NCCC2=CCCCC2)NC(C)c2ccccc2)n1C.I
• InChI: InChI=1S/C22H32N6.HI/c1-17(20-12-8-5-9-13-20)25-22(23-15-14-19-10-6-4-7-11-19)24-16-21-27-26-18(2)28(21)3;/h5,8-10,12-13,17H,4,6-7,11,14-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: OZVBGUQAKNILQC-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 111541147) is 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is Cc1nnc(C/N=C(\NCCC2=CCCCC2)NC(C)c2ccccc2)n1C.I.

What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?

The InChIKey is OZVBGUQAKNILQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6.HI/c1-17(20-12-8-5-9-13-20)25-22(23-15-14-19-10-6-4-7-11-19)24-16-21-27-26-18(2)28(21)3;/h5,8-10,12-13,17H,4,6-7,11,14-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?

1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111541147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).