hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide

C28H56Br2N2 — CID 159457087

IUPAChexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.C[N+](C)(C)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C19H42N.C9H14N.2BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-10(2,3)9-7-5-4-6-8-9;;/h5-19H2,1-4H3;4-8H,1-3H3;2*1H/q2*+1;;/p-2
InChIKeyIMRDWOFGJOQYFF-UHFFFAOYSA-L
MW580.58 g/mol
LogP2.07
Rot. Bonds16

About hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide

hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide (PubChem CID 159457087) has the molecular formula C28H56Br2N2 and a molecular weight of 580.58 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide
PubChem CID159457087
Molecular FormulaC28H56Br2N2
Molecular Weight580.58 g/mol
Exact Mass578.28
IUPAC Namehexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.C[N+](C)(C)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C19H42N.C9H14N.2BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-10(2,3)9-7-5-4-6-8-9;;/h5-19H2,1-4H3;4-8H,1-3H3;2*1H/q2*+1;;/p-2
InChIKeyIMRDWOFGJOQYFF-UHFFFAOYSA-L
XLogP2.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.58
LogP ≤ 52.07
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

methyl-phenyl-di(tridecyl)azanium
CID 90292596
diethyl-hexadecyl-phenylazanium bromide
CID 163210930
octadecyl(triphenyl)azanium bromide
CID 69305421
diethyl-heptadecyl-phenylazanium
CID 163210934
dimethyl-octyl-phenylazanium
CID 54404840
diethyl-icosyl-phenylazanium bromide
CID 163210919
dioctyl(diphenyl)azanium bromide
CID 69327421
dodecan-1-ol;trimethyl(phenyl)azanium;chloride
CID 158872413
methyl-dioctadecyl-phenylazanium chloride
CID 157489990
diethyl-octyl-phenylazanium iodide
CID 175060834
dodecyl-diethyl-phenylazanium chloride
CID 70521087
trimethyl(pentacontyl)azanium bromide
CID 118223247

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide?
The IUPAC name of hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide (CID 159457087) is hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide.
What is the SMILES notation for hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide?
The canonical SMILES for hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide is CCCCCCCCCCCCCCCC[N+](C)(C)C.C[N+](C)(C)c1ccccc1.[Br-].[Br-].
What is the InChIKey of hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide?
The InChIKey is IMRDWOFGJOQYFF-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H42N.C9H14N.2BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-10(2,3)9-7-5-4-6-8-9;;/h5-19H2,1-4H3;4-8H,1-3H3;2*1H/q2*+1;;/p-2.
What are the key properties of hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide?
hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide has a molecular weight of 580.58 g/mol, XLogP of 2.07, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;trimethyl(phenyl)azanium;dibromide is sourced from PubChem (CID 159457087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).