N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C23H30IN5O2 — CID 111268942

About N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111268942) has the molecular formula C23H30IN5O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 111268942
• Molecular Formula: C23H30IN5O2
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.14
• IUPAC Name: N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCc2cc(OC)c(OC)cc2C1.I
• InChI: InChI=1S/C23H29N5O2.HI/c1-4-24-23(25-11-9-22-26-18-7-5-6-8-19(18)27-22)28-12-10-16-13-20(29-2)21(30-3)14-17(16)15-28;/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,24,25)(H,26,27);1H
• InChIKey: SYYJTRCOWJZHMJ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 74.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	3.76
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 N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111268942) is N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCc2cc(OC)c(OC)cc2C1.I.

What is the InChIKey of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The InChIKey is SYYJTRCOWJZHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.HI/c1-4-24-23(25-11-9-22-26-18-7-5-6-8-19(18)27-22)28-12-10-16-13-20(29-2)21(30-3)14-17(16)15-28;/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,24,25)(H,26,27);1H.

What are the key properties of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111268942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).