1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide

C24H41IN4O — CID 111623847

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111623847) has the molecular formula C24H41IN4O and a molecular weight of 528.52 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111623847
• Molecular Formula: C24H41IN4O
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.23
• IUPAC Name: 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCc2ccccc2C1)NCC1CCCOC1C(C)(C)C.I
• InChI: InChI=1S/C24H40N4O.HI/c1-24(2,3)22-20(11-7-16-29-22)17-27-23(25-4)26-13-8-14-28-15-12-19-9-5-6-10-21(19)18-28;/h5-6,9-10,20,22H,7-8,11-18H2,1-4H3,(H2,25,26,27);1H
• InChIKey: FUJPIFZZFIYRPR-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide (CID 111623847) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCN1CCc2ccccc2C1)NCC1CCCOC1C(C)(C)C.I.

What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is FUJPIFZZFIYRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O.HI/c1-24(2,3)22-20(11-7-16-29-22)17-27-23(25-4)26-13-8-14-28-15-12-19-9-5-6-10-21(19)18-28;/h5-6,9-10,20,22H,7-8,11-18H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide?

1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 528.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111623847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).