1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

C21H41IN6 — CID 111692427

About 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111692427) has the molecular formula C21H41IN6 and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111692427
• Molecular Formula: C21H41IN6
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.24
• IUPAC Name: 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
• SMILES: CCN(CC)c1ccc(CN/C(=N/C)NCCCN(C(C)C)C(C)C)cn1.I
• InChI: InChI=1S/C21H40N6.HI/c1-8-26(9-2)20-12-11-19(15-24-20)16-25-21(22-7)23-13-10-14-27(17(3)4)18(5)6;/h11-12,15,17-18H,8-10,13-14,16H2,1-7H3,(H2,22,23,25);1H
• InChIKey: MQDNQNLMXHTMPM-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	3.72
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-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111692427) is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is CCN(CC)c1ccc(CN/C(=N/C)NCCCN(C(C)C)C(C)C)cn1.I.

What is the InChIKey of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

The InChIKey is MQDNQNLMXHTMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6.HI/c1-8-26(9-2)20-12-11-19(15-24-20)16-25-21(22-7)23-13-10-14-27(17(3)4)18(5)6;/h11-12,15,17-18H,8-10,13-14,16H2,1-7H3,(H2,22,23,25);1H.

What are the key properties of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?

1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 504.51 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111692427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).