bis(trimethyl(octadecyl)azanium);bromide;chloride

C42H92BrClN2 — CID 155665439

IUPACbis(trimethyl(octadecyl)azanium);bromide;chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-].[Cl-]
InChIInChI=1S/2C21H46N.BrH.ClH/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;;/h2*5-21H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeySSWFTVWHBGULMM-UHFFFAOYSA-L
MW740.57 g/mol
LogP7.92
Rot. Bonds34

About bis(trimethyl(octadecyl)azanium);bromide;chloride

bis(trimethyl(octadecyl)azanium);bromide;chloride (PubChem CID 155665439) has the molecular formula C42H92BrClN2 and a molecular weight of 740.57 g/mol. Its IUPAC name is bis(trimethyl(octadecyl)azanium);bromide;chloride.

Molecular Properties

Compound Namebis(trimethyl(octadecyl)azanium);bromide;chloride
PubChem CID155665439
Molecular FormulaC42H92BrClN2
Molecular Weight740.57 g/mol
Exact Mass738.61
IUPAC Namebis(trimethyl(octadecyl)azanium);bromide;chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-].[Cl-]
InChIInChI=1S/2C21H46N.BrH.ClH/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;;/h2*5-21H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeySSWFTVWHBGULMM-UHFFFAOYSA-L
XLogP7.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.57
LogP ≤ 57.92
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

trimethyl(pentacontyl)azanium bromide
CID 118223247
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
dotetracontyl(trimethyl)azanium chloride
CID 141323567
hexatetracontyl(trimethyl)azanium chloride
CID 118223387
dopentacontyl(trimethyl)azanium chloride
CID 118223354
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115
trimethyl(octyl)azanium chloride
CID 24949
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
azane;trimethyl(tridecyl)azanium;chloride
CID 174706347
azane;trimethyl(octyl)azanium;bromide
CID 175301747
dodecyl(trimethyl)azanium;chloride;hydrochloride
CID 141284666

Frequently Asked Questions

What is the IUPAC name of bis(trimethyl(octadecyl)azanium);bromide;chloride?
The IUPAC name of bis(trimethyl(octadecyl)azanium);bromide;chloride (CID 155665439) is bis(trimethyl(octadecyl)azanium);bromide;chloride.
What is the SMILES notation for bis(trimethyl(octadecyl)azanium);bromide;chloride?
The canonical SMILES for bis(trimethyl(octadecyl)azanium);bromide;chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-].[Cl-].
What is the InChIKey of bis(trimethyl(octadecyl)azanium);bromide;chloride?
The InChIKey is SSWFTVWHBGULMM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H46N.BrH.ClH/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;;/h2*5-21H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis(trimethyl(octadecyl)azanium);bromide;chloride?
bis(trimethyl(octadecyl)azanium);bromide;chloride has a molecular weight of 740.57 g/mol, XLogP of 7.92, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trimethyl(octadecyl)azanium);bromide;chloride is sourced from PubChem (CID 155665439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).