[11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide

C50H103BrN2O — CID 139699907

IUPAC[11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C50H103N2O.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-31-35-39-43-47-51(50(53)46-42-38-34-30-33-37-41-45-49-52(3,4)5)48-44-40-36-32-29-27-25-23-21-19-17-15-13-11-9-7-2;/h6-49H2,1-5H3;1H/q+1;/p-1
InChIKeyHIOQYHVPEIPFSD-UHFFFAOYSA-M
MW828.29 g/mol
LogP13.56
Rot. Bonds45

About [11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide

[11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide (PubChem CID 139699907) has the molecular formula C50H103BrN2O and a molecular weight of 828.29 g/mol. Its IUPAC name is [11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide.

Molecular Properties

Compound Name[11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide
PubChem CID139699907
Molecular FormulaC50H103BrN2O
Molecular Weight828.29 g/mol
Exact Mass826.73
IUPAC Name[11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C50H103N2O.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-31-35-39-43-47-51(50(53)46-42-38-34-30-33-37-41-45-49-52(3,4)5)48-44-40-36-32-29-27-25-23-21-19-17-15-13-11-9-7-2;/h6-49H2,1-5H3;1H/q+1;/p-1
InChIKeyHIOQYHVPEIPFSD-UHFFFAOYSA-M
XLogP13.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.29
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dioctyltetradecanamide
CID 169083302
N-butyl-N-octyldecanamide
CID 18913402
N,N-di(undecyl)pentanamide
CID 532896
N',N'-dioctylhexanediamide
CID 53437404
N,N-di(undecyl)butanamide
CID 533369
N,N-di(nonyl)butanamide
CID 533367
N,N-dipropylnonadecanamide
CID 12960009
6-bromo-N,N-dioctylhexanamide
CID 533338
8-bromo-N,N-didecyloctanamide;ethane
CID 168943816
N,N-bis[10-[dodecyl(octanoyl)amino]decyl]carbamoyl chloride
CID 176728208

Frequently Asked Questions

What is the IUPAC name of [11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide?
The IUPAC name of [11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide (CID 139699907) is [11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide.
What is the SMILES notation for [11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide?
The canonical SMILES for [11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCC[N+](C)(C)C.[Br-].
What is the InChIKey of [11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide?
The InChIKey is HIOQYHVPEIPFSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H103N2O.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-31-35-39-43-47-51(50(53)46-42-38-34-30-33-37-41-45-49-52(3,4)5)48-44-40-36-32-29-27-25-23-21-19-17-15-13-11-9-7-2;/h6-49H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide?
[11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide has a molecular weight of 828.29 g/mol, XLogP of 13.56, 45 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(dioctadecylamino)-11-oxoundecyl]-trimethylazanium bromide is sourced from PubChem (CID 139699907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).