1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C23H34IN5 — CID 110968769

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968769) has the molecular formula C23H34IN5 and a molecular weight of 507.46 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110968769
• Molecular Formula: C23H34IN5
• Molecular Weight: 507.46 g/mol
• Exact Mass: 507.19
• IUPAC Name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccn1)NCC(C(C)C)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C23H33N5.HI/c1-4-24-23(26-15-21-11-7-8-13-25-21)27-16-22(18(2)3)28-14-12-19-9-5-6-10-20(19)17-28;/h5-11,13,18,22H,4,12,14-17H2,1-3H3,(H2,24,26,27);1H
• InChIKey: ZPAVXJPPTMWHFT-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968769) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCC(C(C)C)N1CCc2ccccc2C1.I.

What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is ZPAVXJPPTMWHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5.HI/c1-4-24-23(26-15-21-11-7-8-13-25-21)27-16-22(18(2)3)28-14-12-19-9-5-6-10-20(19)17-28;/h5-11,13,18,22H,4,12,14-17H2,1-3H3,(H2,24,26,27);1H.

What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 507.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).