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

C15H26N2O6 — CID 163443977

IUPACN-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide
SMILESCCCC[N+]([O-])(CCC(=O)NC(=O)C=O)CCC(C)CC(=O)O
InChIInChI=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)
InChIKeyBAXZYJIXMSWXGX-UHFFFAOYSA-N
MW330.38 g/mol
LogP0.83
Rot. Bonds12

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 NameN-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide
PubChem CID163443977
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC NameN-butyl-5-hydroxy-3-methyl-N-[3-(oxaldehydoylamino)-3-oxopropyl]-5-oxopentan-1-amine oxide
SMILESCCCC[N+]([O-])(CCC(=O)NC(=O)C=O)CCC(C)CC(=O)O
InChIInChI=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)
InChIKeyBAXZYJIXMSWXGX-UHFFFAOYSA-N
XLogP0.83
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

dibutyl-hexyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium
CID 123207221
dibutyl-methyl-[3-(oxaldehydoylamino)-3-oxopropyl]azanium bromide
CID 160567592
3-methyloctanoic acid
CID 5312327
3-methylnonadecanoic acid
CID 13392624
(3S)-3-methylhexadecanoic acid
CID 54227409
formic acid;3-methylhexanedioic acid
CID 91009352
3-methyloctadec-9-enoic acid
CID 57233638
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
3-(heptanoylamino)butanoic acid
CID 43360958
3-(dibutylamino)oxy-N-oxaldehydoylpropanamide
CID 137428149
3-methyl-6-oxohexanoic acid
CID 73196600
8-hydroxy-3,7-dimethyloctanoic acid
CID 22035520

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).