1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

C22H40IN5O — CID 111653535

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111653535) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111653535
• Molecular Formula: C22H40IN5O
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.23
• IUPAC Name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
• SMILES: CCC(CN/C(=N/C)NCCN(C)CCCOC)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C22H39N5O.HI/c1-5-21(27-14-11-19-9-6-7-10-20(19)18-27)17-25-22(23-2)24-12-15-26(3)13-8-16-28-4;/h6-7,9-10,21H,5,8,11-18H2,1-4H3,(H2,23,24,25);1H
• InChIKey: QBQGDYMXGXVQAR-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111653535) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is CCC(CN/C(=N/C)NCCN(C)CCCOC)N1CCc2ccccc2C1.I.

What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is QBQGDYMXGXVQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-5-21(27-14-11-19-9-6-7-10-20(19)18-27)17-25-22(23-2)24-12-15-26(3)13-8-16-28-4;/h6-7,9-10,21H,5,8,11-18H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111653535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).