3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium

C20H30Br2N6O3+2 — CID 23427399

About 3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium

3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium (PubChem CID 23427399) has the molecular formula C20H30Br2N6O3+2 and a molecular weight of 562.31 g/mol. Its IUPAC name is 3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium
• PubChem CID: 23427399
• Molecular Formula: C20H30Br2N6O3+2
• Molecular Weight: 562.31 g/mol
• Exact Mass: 560.07
• IUPAC Name: 3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium
• SMILES: C[N+](C)(C)CCCOc1c(Br)cc(CC(=NO)C(=O)NCCc2c[nH+]c(N)[nH]2)cc1Br
• InChI: InChI=1S/C20H28Br2N6O3/c1-28(2,3)7-4-8-31-18-15(21)9-13(10-16(18)22)11-17(27-30)19(29)24-6-5-14-12-25-20(23)26-14/h9-10,12H,4-8,11H2,1-3H3,(H4-,23,24,25,26,27,29,30)/p+2
• InChIKey: GESWTAZPAHIWME-UHFFFAOYSA-P
• XLogP: 2.14
• TPSA: 126.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.31
LogP ≤ 5	2.14
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium?

The IUPAC name of 3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium (CID 23427399) is 3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium.

What is the SMILES notation for 3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium?

The canonical SMILES for 3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium is C[N+](C)(C)CCCOc1c(Br)cc(CC(=NO)C(=O)NCCc2c[nH+]c(N)[nH]2)cc1Br.

What is the InChIKey of 3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium?

The InChIKey is GESWTAZPAHIWME-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H28Br2N6O3/c1-28(2,3)7-4-8-31-18-15(21)9-13(10-16(18)22)11-17(27-30)19(29)24-6-5-14-12-25-20(23)26-14/h9-10,12H,4-8,11H2,1-3H3,(H4-,23,24,25,26,27,29,30)/p+2.

What are the key properties of 3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium?

3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium has a molecular weight of 562.31 g/mol, XLogP of 2.14, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[2-(2-amino-1H-imidazol-3-ium-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl-trimethylazanium is sourced from PubChem (CID 23427399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).