2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

C19H34IN5O3 — CID 111716019

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111716019) has the molecular formula C19H34IN5O3 and a molecular weight of 507.42 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
• PubChem CID: 111716019
• Molecular Formula: C19H34IN5O3
• Molecular Weight: 507.42 g/mol
• Exact Mass: 507.17
• IUPAC Name: 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CC)(CC)CCO)NCCNc1ccc([N+](=O)[O-])cc1.I
• InChI: InChI=1S/C19H33N5O3.HI/c1-4-19(5-2,11-14-25)15-23-18(20-6-3)22-13-12-21-16-7-9-17(10-8-16)24(26)27;/h7-10,21,25H,4-6,11-15H2,1-3H3,(H2,20,22,23);1H
• InChIKey: ZNXCSSAULNUUHY-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 111.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (CID 111716019) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCCNc1ccc([N+](=O)[O-])cc1.I.

What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?

The InChIKey is ZNXCSSAULNUUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3.HI/c1-4-19(5-2,11-14-25)15-23-18(20-6-3)22-13-12-21-16-7-9-17(10-8-16)24(26)27;/h7-10,21,25H,4-6,11-15H2,1-3H3,(H2,20,22,23);1H.

What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 3.37, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111716019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).