butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium

C12H26NO2+ — CID 58040599

IUPACbutyl-dimethyl-(3-oxo-3-propoxypropyl)azanium
SMILESCCCC[N+](C)(C)CCC(=O)OCCC
InChIInChI=1S/C12H26NO2/c1-5-7-9-13(3,4)10-8-12(14)15-11-6-2/h5-11H2,1-4H3/q+1
InChIKeyDIDGAACSLFMGOB-UHFFFAOYSA-N
MW216.34 g/mol
LogP2.21
Rot. Bonds8

About butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium

butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium (PubChem CID 58040599) has the molecular formula C12H26NO2+ and a molecular weight of 216.34 g/mol. Its IUPAC name is butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium.

Molecular Properties

Compound Namebutyl-dimethyl-(3-oxo-3-propoxypropyl)azanium
PubChem CID58040599
Molecular FormulaC12H26NO2+
Molecular Weight216.34 g/mol
Exact Mass216.20
IUPAC Namebutyl-dimethyl-(3-oxo-3-propoxypropyl)azanium
SMILESCCCC[N+](C)(C)CCC(=O)OCCC
InChIInChI=1S/C12H26NO2/c1-5-7-9-13(3,4)10-8-12(14)15-11-6-2/h5-11H2,1-4H3/q+1
InChIKeyDIDGAACSLFMGOB-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;butyl-methyl-bis(3-oxo-3-propoxypropyl)azanium;3-[dimethyl-(3-oxo-3-propoxypropyl)azaniumyl]propyl-dimethyl-(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-bis(3-oxo-3-propoxypropyl)azaniumyl]propyl]-bis(3-oxo-3-propoxypropyl)azanium;methyl-[3-[methyl-(3-oxo-3-propoxypropyl)amino]propyl]-bis(3-oxo-3-propoxypropyl)azanium
CID 159196926
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate
CID 46240982
bismuthane;propyl pentanoate
CID 174550006
propyl docosanoate
CID 3015299
ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632631

Frequently Asked Questions

What is the IUPAC name of butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium?
The IUPAC name of butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium (CID 58040599) is butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium.
What is the SMILES notation for butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium?
The canonical SMILES for butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium is CCCC[N+](C)(C)CCC(=O)OCCC.
What is the InChIKey of butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium?
The InChIKey is DIDGAACSLFMGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO2/c1-5-7-9-13(3,4)10-8-12(14)15-11-6-2/h5-11H2,1-4H3/q+1.
What are the key properties of butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium?
butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium has a molecular weight of 216.34 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium is sourced from PubChem (CID 58040599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).