2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

C18H19BrIN3O3 — CID 111599589

About 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 111599589) has the molecular formula C18H19BrIN3O3 and a molecular weight of 532.18 g/mol. Its IUPAC name is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
• PubChem CID: 111599589
• Molecular Formula: C18H19BrIN3O3
• Molecular Weight: 532.18 g/mol
• Exact Mass: 530.97
• IUPAC Name: 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
• SMILES: I.N/C(=N\Cc1cc(Br)c2c(c1)OCO2)NC1CCOc2ccccc21
• InChI: InChI=1S/C18H18BrN3O3.HI/c19-13-7-11(8-16-17(13)25-10-24-16)9-21-18(20)22-14-5-6-23-15-4-2-1-3-12(14)15;/h1-4,7-8,14H,5-6,9-10H2,(H3,20,21,22);1H
• InChIKey: YTFBXYJJYVFHIK-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 78.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.18
LogP ≤ 5	3.72
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

The IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 111599589) is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is I.N/C(=N\Cc1cc(Br)c2c(c1)OCO2)NC1CCOc2ccccc21.

What is the InChIKey of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

The InChIKey is YTFBXYJJYVFHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3.HI/c19-13-7-11(8-16-17(13)25-10-24-16)9-21-18(20)22-14-5-6-23-15-4-2-1-3-12(14)15;/h1-4,7-8,14H,5-6,9-10H2,(H3,20,21,22);1H.

What are the key properties of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 532.18 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111599589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).