(11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide

C28H58BrNO2 — CID 22755533

IUPAC(11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)OC.[Br-]
InChIInChI=1S/C28H58NO2.BrH/c1-5-6-7-8-9-10-11-12-14-17-20-23-26-29(2,3)27-24-21-18-15-13-16-19-22-25-28(30)31-4;/h5-27H2,1-4H3;1H/q+1;/p-1
InChIKeyQCRHAHCAUAOMHW-UHFFFAOYSA-M
MW520.68 g/mol
LogP5.45
Rot. Bonds24

About (11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide

(11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide (PubChem CID 22755533) has the molecular formula C28H58BrNO2 and a molecular weight of 520.68 g/mol. Its IUPAC name is (11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide.

Molecular Properties

Compound Name(11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide
PubChem CID22755533
Molecular FormulaC28H58BrNO2
Molecular Weight520.68 g/mol
Exact Mass519.37
IUPAC Name(11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)OC.[Br-]
InChIInChI=1S/C28H58NO2.BrH/c1-5-6-7-8-9-10-11-12-14-17-20-23-26-29(2,3)27-24-21-18-15-13-16-19-22-25-28(30)31-4;/h5-27H2,1-4H3;1H/q+1;/p-1
InChIKeyQCRHAHCAUAOMHW-UHFFFAOYSA-M
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

dimethyl(dioctadecyl)azanium;methyl octadecanoate
CID 19424818
hexyl-bis(11-methoxy-11-oxoundecyl)-methylazanium
CID 127032742
bis(11-methoxy-11-oxoundecyl)-methyl-octadecylazanium
CID 127032746
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754

Frequently Asked Questions

What is the IUPAC name of (11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide?
The IUPAC name of (11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide (CID 22755533) is (11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide.
What is the SMILES notation for (11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide?
The canonical SMILES for (11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide is CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCC(=O)OC.[Br-].
What is the InChIKey of (11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide?
The InChIKey is QCRHAHCAUAOMHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H58NO2.BrH/c1-5-6-7-8-9-10-11-12-14-17-20-23-26-29(2,3)27-24-21-18-15-13-16-19-22-25-28(30)31-4;/h5-27H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide?
(11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide has a molecular weight of 520.68 g/mol, XLogP of 5.45, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11-methoxy-11-oxoundecyl)-dimethyl-tetradecylazanium bromide is sourced from PubChem (CID 22755533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).