1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide

C22H40IN5 — CID 110998386

About 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide (PubChem CID 110998386) has the molecular formula C22H40IN5 and a molecular weight of 501.50 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
• PubChem CID: 110998386
• Molecular Formula: C22H40IN5
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.23
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
• SMILES: CCN(CC)CCCC(C)N/C(=N\C)NCc1ccc2c(c1)CCCN2C.I
• InChI: InChI=1S/C22H39N5.HI/c1-6-27(7-2)15-8-10-18(3)25-22(23-4)24-17-19-12-13-21-20(16-19)11-9-14-26(21)5;/h12-13,16,18H,6-11,14-15,17H2,1-5H3,(H2,23,24,25);1H
• InChIKey: VZBRJTVYPMYBDZ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	3.86
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-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide (CID 110998386) is 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCc1ccc2c(c1)CCCN2C.I.

What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide?

The InChIKey is VZBRJTVYPMYBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5.HI/c1-6-27(7-2)15-8-10-18(3)25-22(23-4)24-17-19-12-13-21-20(16-19)11-9-14-26(21)5;/h12-13,16,18H,6-11,14-15,17H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide?

1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide has a molecular weight of 501.50 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110998386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).