3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide

C17H28IN5O4S — CID 109497516

About 3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide

3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497516) has the molecular formula C17H28IN5O4S and a molecular weight of 525.41 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide
• PubChem CID: 109497516
• Molecular Formula: C17H28IN5O4S
• Molecular Weight: 525.41 g/mol
• Exact Mass: 525.09
• IUPAC Name: 3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide
• SMILES: C=CCCCN(C)/C(=N/CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCC.I
• InChI: InChI=1S/C17H27N5O4S.HI/c1-4-6-7-13-21(3)17(18-5-2)19-11-12-20-27(25,26)16-10-8-9-15(14-16)22(23)24;/h4,8-10,14,20H,1,5-7,11-13H2,2-3H3,(H,18,19);1H
• InChIKey: DAOYCRCWFSTEEM-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 116.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide?

The IUPAC name of 3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide (CID 109497516) is 3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide.

What is the SMILES notation for 3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide?

The canonical SMILES for 3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCC.I.

What is the InChIKey of 3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide?

The InChIKey is DAOYCRCWFSTEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4S.HI/c1-4-6-7-13-21(3)17(18-5-2)19-11-12-20-27(25,26)16-10-8-9-15(14-16)22(23)24;/h4,8-10,14,20H,1,5-7,11-13H2,2-3H3,(H,18,19);1H.

What are the key properties of 3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide?

3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 525.41 g/mol, XLogP of 2.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-methyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).