dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide

C39H86Br2N2 — CID 158508954

IUPACdimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCC[N+](C)(C)CCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C21H46N.C18H40N.2BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;;/h5-21H2,1-4H3;5-18H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyHKUSRWRWFMVLDB-UHFFFAOYSA-L
MW742.94 g/mol
LogP6.75
Rot. Bonds31

About dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide

dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide (PubChem CID 158508954) has the molecular formula C39H86Br2N2 and a molecular weight of 742.94 g/mol. Its IUPAC name is dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide.

Molecular Properties

Compound Namedimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide
PubChem CID158508954
Molecular FormulaC39H86Br2N2
Molecular Weight742.94 g/mol
Exact Mass740.52
IUPAC Namedimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCC[N+](C)(C)CCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C21H46N.C18H40N.2BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;;/h5-21H2,1-4H3;5-18H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyHKUSRWRWFMVLDB-UHFFFAOYSA-L
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.94
LogP ≤ 56.75
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

hexyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
CID 71341601
didodecyl(dimethyl)azanium;dimethyl-di(tetradecyl)azanium;dodecyl(trimethyl)azanium;trimethyl(pentadecyl)azanium;trimethyl(tetradecyl)azanium;pentachloride
CID 157131807
dimethyl(dioctadecyl)azanium;trimethyl(octadecyl)azanium;dichloride
CID 140520120
dimethyl-octadecyl-[3-(trimethylazaniumyl)propyl]azanium chloride
CID 167995923
trimethyl(pentacontyl)azanium bromide
CID 118223247
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
heptyl-dimethyl-[3-(trimethylazaniumyl)propyl]azanium;methane;dichloride
CID 169424335
azane;trimethyl(octyl)azanium;bromide
CID 175301747
dodecyl(trimethyl)azanium;bromide;dihydrobromide
CID 173358301

Frequently Asked Questions

What is the IUPAC name of dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide?
The IUPAC name of dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide (CID 158508954) is dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide.
What is the SMILES notation for dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide?
The canonical SMILES for dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide is CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCC[N+](C)(C)CCCCCCCC.[Br-].[Br-].
What is the InChIKey of dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide?
The InChIKey is HKUSRWRWFMVLDB-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H46N.C18H40N.2BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;;/h5-21H2,1-4H3;5-18H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide?
dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide has a molecular weight of 742.94 g/mol, XLogP of 6.75, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(dioctyl)azanium;trimethyl(octadecyl)azanium;dibromide is sourced from PubChem (CID 158508954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).