N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide

C₁₅H₂₆N₂O₆ — CID 163443977

About N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide

N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide (PubChem CID 163443977) has the molecular formula C₁₅H₂₆N₂O₆ and a molecular weight of 330.38 g/mol. Its IUPAC name is N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide.

Molecular Properties

• Compound Name: N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide
• PubChem CID: 163443977
• Molecular Formula: C₁₅H₂₆N₂O₆
• Molecular Weight: 330.38 g/mol
• Exact Mass: 330.18
• IUPAC Name: N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide
• SMILES: CCCC[N+]([O-])(CCC(=O)NC(=O)C=O)CCC(C)CC(=O)O
• InChI: InChI=1S/C15H26N2O6/c1-3-4-7-17(23,8-5-12(2)10-15(21)22)9-6-13(19)16-14(20)11-18/h11-12H,3-10H2,1-2H3,(H,21,22)(H,16,19,20)
• InChIKey: BAXZYJIXMSWXGX-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 123.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.38
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide?

The IUPAC name of N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide (CID 163443977) is N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide.

What is the SMILES notation for N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide?

The canonical SMILES for N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide is CCCC[N+]([O-])(CCC(=O)NC(=O)C=O)CCC(C)CC(=O)O.

What is the InChIKey of N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide?

The InChIKey is BAXZYJIXMSWXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-3-4-7-17(23,8-5-12(2)10-15(21)22)9-6-13(19)16-14(20)11-18/h11-12H,3-10H2,1-2H3,(H,21,22)(H,16,19,20).

What are the key properties of N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide?

N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide has a molecular weight of 330.38 g/mol, XLogP of 0.83, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide is sourced from PubChem (CID 163443977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163443977 — identifiers, structure, computed properties (public domain)

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