1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide

C19H29IN6O2 — CID 111494455

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 111494455) has the molecular formula C19H29IN6O2 and a molecular weight of 500.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
• PubChem CID: 111494455
• Molecular Formula: C19H29IN6O2
• Molecular Weight: 500.39 g/mol
• Exact Mass: 500.14
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
• SMILES: COCCCN/C(=N\Cc1nnc(C)n1C)NC1CCOc2ccccc21.I
• InChI: InChI=1S/C19H28N6O2.HI/c1-14-23-24-18(25(14)2)13-21-19(20-10-6-11-26-3)22-16-9-12-27-17-8-5-4-7-15(16)17;/h4-5,7-8,16H,6,9-13H2,1-3H3,(H2,20,21,22);1H
• InChIKey: KCFYKAKZCRVWGO-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide (CID 111494455) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is COCCCN/C(=N\Cc1nnc(C)n1C)NC1CCOc2ccccc21.I.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?

The InChIKey is KCFYKAKZCRVWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2.HI/c1-14-23-24-18(25(14)2)13-21-19(20-10-6-11-26-3)22-16-9-12-27-17-8-5-4-7-15(16)17;/h4-5,7-8,16H,6,9-13H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 500.39 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111494455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).