1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

C22H45IN4O — CID 111624515

About 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111624515) has the molecular formula C22H45IN4O and a molecular weight of 508.53 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111624515
• Molecular Formula: C22H45IN4O
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.26
• IUPAC Name: 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCN1CCCC(C)C1)NCC1CCCOC1C(C)(C)C.I
• InChI: InChI=1S/C22H44N4O.HI/c1-18-10-8-14-26(17-18)13-7-6-12-24-21(23-5)25-16-19-11-9-15-27-20(19)22(2,3)4;/h18-20H,6-17H2,1-5H3,(H2,23,24,25);1H
• InChIKey: DPUUGCDBPYCBDF-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	4.12
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]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 111624515) is 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCN1CCCC(C)C1)NCC1CCCOC1C(C)(C)C.I.

What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?

The InChIKey is DPUUGCDBPYCBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O.HI/c1-18-10-8-14-26(17-18)13-7-6-12-24-21(23-5)25-16-19-11-9-15-27-20(19)22(2,3)4;/h18-20H,6-17H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?

1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 508.53 g/mol, XLogP of 4.12, 7 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]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111624515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).