bis(trimethyl(octadecyl)azanium) dichloride

C42H92Cl2N2 — CID 139683023

IUPACbis(trimethyl(octadecyl)azanium) dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/2C21H46N.2ClH/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
InChIKeyZUXUOFBBWBFIFP-UHFFFAOYSA-L
MW696.12 g/mol
LogP7.92
Rot. Bonds34

About bis(trimethyl(octadecyl)azanium) dichloride

bis(trimethyl(octadecyl)azanium) dichloride (PubChem CID 139683023) has the molecular formula C42H92Cl2N2 and a molecular weight of 696.12 g/mol. Its IUPAC name is bis(trimethyl(octadecyl)azanium) dichloride.

Molecular Properties

Compound Namebis(trimethyl(octadecyl)azanium) dichloride
PubChem CID139683023
Molecular FormulaC42H92Cl2N2
Molecular Weight696.12 g/mol
Exact Mass694.66
IUPAC Namebis(trimethyl(octadecyl)azanium) dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/2C21H46N.2ClH/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
InChIKeyZUXUOFBBWBFIFP-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 ≤ 500696.12
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

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
azane;trimethyl(tridecyl)azanium;chloride
CID 174706347
dodecyl(trimethyl)azanium;chloride;hydrochloride
CID 141284666
hexadecyl(trimethyl)azanium;chloride;hydrochloride
CID 141040318
bis(trimethyl(octadecyl)azanium);bromide;chloride
CID 155665439
hexadecyl(trimethyl)azanium;chloride;hydrate
CID 87398885

Frequently Asked Questions

What is the IUPAC name of bis(trimethyl(octadecyl)azanium) dichloride?
The IUPAC name of bis(trimethyl(octadecyl)azanium) dichloride (CID 139683023) is bis(trimethyl(octadecyl)azanium) dichloride.
What is the SMILES notation for bis(trimethyl(octadecyl)azanium) dichloride?
The canonical SMILES for bis(trimethyl(octadecyl)azanium) dichloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of bis(trimethyl(octadecyl)azanium) dichloride?
The InChIKey is ZUXUOFBBWBFIFP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H46N.2ClH/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) dichloride?
bis(trimethyl(octadecyl)azanium) dichloride has a molecular weight of 696.12 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) dichloride is sourced from PubChem (CID 139683023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).