didodecyl(dimethyl)azanium;toluene;bromide

C33H64BrN — CID 158932799

IUPACdidodecyl(dimethyl)azanium;toluene;bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.Cc1ccccc1.[Br-]
InChIInChI=1S/C26H56N.C7H8.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;1-7-5-3-2-4-6-7;/h5-26H2,1-4H3;2-6H,1H3;1H/q+1;;/p-1
InChIKeyWQSSOMOMZAESQE-UHFFFAOYSA-M
MW554.79 g/mol
LogP7.90
Rot. Bonds22

About didodecyl(dimethyl)azanium;toluene;bromide

didodecyl(dimethyl)azanium;toluene;bromide (PubChem CID 158932799) has the molecular formula C33H64BrN and a molecular weight of 554.79 g/mol. Its IUPAC name is didodecyl(dimethyl)azanium;toluene;bromide.

Molecular Properties

Compound Namedidodecyl(dimethyl)azanium;toluene;bromide
PubChem CID158932799
Molecular FormulaC33H64BrN
Molecular Weight554.79 g/mol
Exact Mass553.42
IUPAC Namedidodecyl(dimethyl)azanium;toluene;bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.Cc1ccccc1.[Br-]
InChIInChI=1S/C26H56N.C7H8.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;1-7-5-3-2-4-6-7;/h5-26H2,1-4H3;2-6H,1H3;1H/q+1;;/p-1
InChIKeyWQSSOMOMZAESQE-UHFFFAOYSA-M
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.79
LogP ≤ 57.90
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

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hexadecyl-dimethyl-(3-phenylpropyl)azanium
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6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
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6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
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Frequently Asked Questions

What is the IUPAC name of didodecyl(dimethyl)azanium;toluene;bromide?
The IUPAC name of didodecyl(dimethyl)azanium;toluene;bromide (CID 158932799) is didodecyl(dimethyl)azanium;toluene;bromide.
What is the SMILES notation for didodecyl(dimethyl)azanium;toluene;bromide?
The canonical SMILES for didodecyl(dimethyl)azanium;toluene;bromide is CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.Cc1ccccc1.[Br-].
What is the InChIKey of didodecyl(dimethyl)azanium;toluene;bromide?
The InChIKey is WQSSOMOMZAESQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H56N.C7H8.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;1-7-5-3-2-4-6-7;/h5-26H2,1-4H3;2-6H,1H3;1H/q+1;;/p-1.
What are the key properties of didodecyl(dimethyl)azanium;toluene;bromide?
didodecyl(dimethyl)azanium;toluene;bromide has a molecular weight of 554.79 g/mol, XLogP of 7.90, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl(dimethyl)azanium;toluene;bromide is sourced from PubChem (CID 158932799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).