dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide

C54H116Br2N2 — CID 175504473

IUPACdimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCC[N+](C)(C)CC.[Br-].[Br-]
InChIInChI=1S/C38H80N.C16H36N.2BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-7-8-9-10-11-12-13-14-15-16-17(3,4)6-2;;/h5-38H2,1-4H3;5-16H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyGFZQOYYKZFNPFC-UHFFFAOYSA-L
MW953.34 g/mol
LogP12.60
Rot. Bonds46

About dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide

dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide (PubChem CID 175504473) has the molecular formula C54H116Br2N2 and a molecular weight of 953.34 g/mol. Its IUPAC name is dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide.

Molecular Properties

Compound Namedimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide
PubChem CID175504473
Molecular FormulaC54H116Br2N2
Molecular Weight953.34 g/mol
Exact Mass950.75
IUPAC Namedimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCC[N+](C)(C)CC.[Br-].[Br-]
InChIInChI=1S/C38H80N.C16H36N.2BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-7-8-9-10-11-12-13-14-15-16-17(3,4)6-2;;/h5-38H2,1-4H3;5-16H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyGFZQOYYKZFNPFC-UHFFFAOYSA-L
XLogP12.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds46
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.34
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

dodecyl-ethyl-dimethylazanium;hydrate
CID 175307815
docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-dimethyl-tetradecylazanium
CID 13075680
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-hexadecyl-dimethylazanium
CID 102585787

Frequently Asked Questions

What is the IUPAC name of dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide?
The IUPAC name of dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide (CID 175504473) is dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide.
What is the SMILES notation for dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide?
The canonical SMILES for dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCC[N+](C)(C)CC.[Br-].[Br-].
What is the InChIKey of dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide?
The InChIKey is GFZQOYYKZFNPFC-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H80N.C16H36N.2BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-7-8-9-10-11-12-13-14-15-16-17(3,4)6-2;;/h5-38H2,1-4H3;5-16H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide?
dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide has a molecular weight of 953.34 g/mol, XLogP of 12.60, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide is sourced from PubChem (CID 175504473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).