N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride

C13H24ClN7O4 — CID 21142813

About N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride

N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride (PubChem CID 21142813) has the molecular formula C13H24ClN7O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride.

Molecular Properties

• Compound Name: N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride
• PubChem CID: 21142813
• Molecular Formula: C13H24ClN7O4
• Molecular Weight: 377.83 g/mol
• Exact Mass: 377.16
• IUPAC Name: N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride
• SMILES: Cc1ncc([NH+]([O-])O)n1CCNCCCCn1ccnc1[NH+]([O-])O.Cl
• InChI: InChI=1S/C13H23N7O4.ClH/c1-11-16-10-12(19(21)22)18(11)9-5-14-4-2-3-7-17-8-6-15-13(17)20(23)24;/h6,8,10,14,19-21,23H,2-5,7,9H2,1H3;1H
• InChIKey: PMGXBBNUAYCMLS-UHFFFAOYSA-N
• XLogP: -1.31
• TPSA: 143.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.83
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride?

The IUPAC name of N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride (CID 21142813) is N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride.

What is the SMILES notation for N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride?

The canonical SMILES for N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride is Cc1ncc([NH+]([O-])O)n1CCNCCCCn1ccnc1[NH+]([O-])O.Cl.

What is the InChIKey of N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride?

The InChIKey is PMGXBBNUAYCMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N7O4.ClH/c1-11-16-10-12(19(21)22)18(11)9-5-14-4-2-3-7-17-8-6-15-13(17)20(23)24;/h6,8,10,14,19-21,23H,2-5,7,9H2,1H3;1H.

What are the key properties of N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride?

N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride has a molecular weight of 377.83 g/mol, XLogP of -1.31, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-3-[2-[4-[2-[hydroxy(oxido)azaniumyl]imidazol-1-yl]butylamino]ethyl]-2-methylimidazol-4-amine oxide;hydrochloride is sourced from PubChem (CID 21142813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).