4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium

C13H29N2O3+ — CID 89398810

IUPAC4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium
SMILESCCC(C)C(=O)NCC[N+](C)(C)CCCCOO
InChIInChI=1S/C13H28N2O3/c1-5-12(2)13(16)14-8-10-15(3,4)9-6-7-11-18-17/h12H,5-11H2,1-4H3,(H-,14,16,17)/p+1
InChIKeyNLGUOTNUQCMXOJ-UHFFFAOYSA-O
MW261.39 g/mol
LogP1.49
Rot. Bonds10

About 4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium

4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium (PubChem CID 89398810) has the molecular formula C13H29N2O3+ and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium.

Molecular Properties

Compound Name4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium
PubChem CID89398810
Molecular FormulaC13H29N2O3+
Molecular Weight261.39 g/mol
Exact Mass261.22
IUPAC Name4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium
SMILESCCC(C)C(=O)NCC[N+](C)(C)CCCCOO
InChIInChI=1S/C13H28N2O3/c1-5-12(2)13(16)14-8-10-15(3,4)9-6-7-11-18-17/h12H,5-11H2,1-4H3,(H-,14,16,17)/p+1
InChIKeyNLGUOTNUQCMXOJ-UHFFFAOYSA-O
XLogP1.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium
CID 89398817
[4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium
CID 121423164
2-methyl-N-(2-pentoxyethyl)butanamide
CID 170952196
N-(3-ethoxypropyl)-2-methylbutanamide
CID 88934597
dimethyl-[2-(2-methylpropanoylamino)ethyl]-(2-sulfooxyethyl)azanium
CID 171465522
N-[2-(2-methoxyethoxy)ethyl]-2-methylbutanamide
CID 59789572
2-methyl-N-[2-(4-methylpentoxy)ethyl]butanamide
CID 156530460
3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium
CID 59105482
4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate
CID 59471098
hexadecyl-dimethyl-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]azanium
CID 101146692
2-methyl-N-(3-tripropoxysilylpropyl)butanamide
CID 58520012
ethane;N-ethyl-2-methylbutanamide
CID 145471862

Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium?
The IUPAC name of 4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium (CID 89398810) is 4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium.
What is the SMILES notation for 4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium?
The canonical SMILES for 4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium is CCC(C)C(=O)NCC[N+](C)(C)CCCCOO.
What is the InChIKey of 4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium?
The InChIKey is NLGUOTNUQCMXOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H28N2O3/c1-5-12(2)13(16)14-8-10-15(3,4)9-6-7-11-18-17/h12H,5-11H2,1-4H3,(H-,14,16,17)/p+1.
What are the key properties of 4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium?
4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium has a molecular weight of 261.39 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxybutyl-dimethyl-[2-(2-methylbutanoylamino)ethyl]azanium is sourced from PubChem (CID 89398810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).