1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C24H46IN7 — CID 110997874

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 110997874) has the molecular formula C24H46IN7 and a molecular weight of 559.59 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 110997874
• Molecular Formula: C24H46IN7
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.29
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)NC(C)CCCN(CC)CC.I
• InChI: InChI=1S/C24H45N7.HI/c1-6-25-24(28-21(5)11-10-14-29(7-2)8-3)27-20-22-12-13-23(26-19-22)31-17-15-30(9-4)16-18-31;/h12-13,19,21H,6-11,14-18,20H2,1-5H3,(H2,25,27,28);1H
• InChIKey: LDLNGFLHLLVBIO-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 59.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 110997874) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)NC(C)CCCN(CC)CC.I.

What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is LDLNGFLHLLVBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N7.HI/c1-6-25-24(28-21(5)11-10-14-29(7-2)8-3)27-20-22-12-13-23(26-19-22)31-17-15-30(9-4)16-18-31;/h12-13,19,21H,6-11,14-18,20H2,1-5H3,(H2,25,27,28);1H.

What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 559.59 g/mol, XLogP of 3.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110997874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).