1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C23H42IN5 — CID 110999298

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110999298) has the molecular formula C23H42IN5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 110999298
• Molecular Formula: C23H42IN5
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.25
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(c2ccccc2)C1)NC(C)CCCN(CC)CC.I
• InChI: InChI=1S/C23H41N5.HI/c1-5-24-23(26-20(4)12-11-16-27(6-2)7-3)25-18-21-15-17-28(19-21)22-13-9-8-10-14-22;/h8-10,13-14,20-21H,5-7,11-12,15-19H2,1-4H3,(H2,24,25,26);1H
• InChIKey: QOWDVNNCJSUUFC-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	4.20
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]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 110999298) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(c2ccccc2)C1)NC(C)CCCN(CC)CC.I.

What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is QOWDVNNCJSUUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5.HI/c1-5-24-23(26-20(4)12-11-16-27(6-2)7-3)25-18-21-15-17-28(19-21)22-13-9-8-10-14-22;/h8-10,13-14,20-21H,5-7,11-12,15-19H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 515.53 g/mol, XLogP of 4.20, 11 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]-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110999298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).