2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate

C27H56N2O4 — CID 46240982

IUPAC2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate
SMILESCCCCCCCCCCCCCCOC(=O)CC[N+](C)(C)CCC[N+](C)(CC[O-])CC[O-]
InChIInChI=1S/C27H56N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-27(32)18-21-28(2,3)19-17-20-29(4,22-24-30)23-25-31/h5-26H2,1-4H3
InChIKeyDSTIANZXNKHBLM-UHFFFAOYSA-N
MW472.76 g/mol
LogP3.25
Rot. Bonds24

About 2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate

2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate (PubChem CID 46240982) has the molecular formula C27H56N2O4 and a molecular weight of 472.76 g/mol. Its IUPAC name is 2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate.

Molecular Properties

Compound Name2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate
PubChem CID46240982
Molecular FormulaC27H56N2O4
Molecular Weight472.76 g/mol
Exact Mass472.42
IUPAC Name2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate
SMILESCCCCCCCCCCCCCCOC(=O)CC[N+](C)(C)CCC[N+](C)(CC[O-])CC[O-]
InChIInChI=1S/C27H56N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-27(32)18-21-28(2,3)19-17-20-29(4,22-24-30)23-25-31/h5-26H2,1-4H3
InChIKeyDSTIANZXNKHBLM-UHFFFAOYSA-N
XLogP3.25
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.76
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[3-[methyl-bis(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl]-(2-oxidoethyl)azaniumyl]ethanolate
CID 46240984
2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium
CID 102127020
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
butyl-dimethyl-(3-oxo-3-propoxypropyl)azanium
CID 58040599
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
pentadecyl butanoate
CID 560582
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium
CID 57109642
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305

Frequently Asked Questions

What is the IUPAC name of 2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate?
The IUPAC name of 2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate (CID 46240982) is 2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate.
What is the SMILES notation for 2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate?
The canonical SMILES for 2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate is CCCCCCCCCCCCCCOC(=O)CC[N+](C)(C)CCC[N+](C)(CC[O-])CC[O-].
What is the InChIKey of 2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate?
The InChIKey is DSTIANZXNKHBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-27(32)18-21-28(2,3)19-17-20-29(4,22-24-30)23-25-31/h5-26H2,1-4H3.
What are the key properties of 2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate?
2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate has a molecular weight of 472.76 g/mol, XLogP of 3.25, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[dimethyl-(3-oxo-3-tetradecoxypropyl)azaniumyl]propyl-methyl-(2-oxidoethyl)azaniumyl]ethanolate is sourced from PubChem (CID 46240982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).