2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C24H41IN8 — CID 111841821

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111841821) has the molecular formula C24H41IN8 and a molecular weight of 568.55 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111841821
• Molecular Formula: C24H41IN8
• Molecular Weight: 568.55 g/mol
• Exact Mass: 568.25
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN(CCN/C(=N/Cc1nnc(C)n1C)NCC1CCCN1CC)c1cccc(C)c1.I
• InChI: InChI=1S/C24H40N8.HI/c1-6-31-14-9-12-22(31)17-26-24(27-18-23-29-28-20(4)30(23)5)25-13-15-32(7-2)21-11-8-10-19(3)16-21;/h8,10-11,16,22H,6-7,9,12-15,17-18H2,1-5H3,(H2,25,26,27);1H
• InChIKey: XYGHBZFJXLGWCZ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 73.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111841821) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN(CCN/C(=N/Cc1nnc(C)n1C)NCC1CCCN1CC)c1cccc(C)c1.I.

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

The InChIKey is XYGHBZFJXLGWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N8.HI/c1-6-31-14-9-12-22(31)17-26-24(27-18-23-29-28-20(4)30(23)5)25-13-15-32(7-2)21-11-8-10-19(3)16-21;/h8,10-11,16,22H,6-7,9,12-15,17-18H2,1-5H3,(H2,25,26,27);1H.

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 568.55 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(N-ethyl-3-methylanilino)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111841821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).