benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride

C38H68F2N2 — CID 162146991

IUPACbenzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCC[N+](C)(C)Cc1ccccc1.[F-].[F-]
InChIInChI=1S/C21H38N.C17H30N.2FH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;9-11,13-14H,4-8,12,15-16H2,1-3H3;2*1H/q2*+1;;/p-2
InChIKeyZKRMWGUEJRGCSC-UHFFFAOYSA-L
MW590.97 g/mol
LogP4.82
Rot. Bonds22

About benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride

benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride (PubChem CID 162146991) has the molecular formula C38H68F2N2 and a molecular weight of 590.97 g/mol. Its IUPAC name is benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride.

Molecular Properties

Compound Namebenzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
PubChem CID162146991
Molecular FormulaC38H68F2N2
Molecular Weight590.97 g/mol
Exact Mass590.54
IUPAC Namebenzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCC[N+](C)(C)Cc1ccccc1.[F-].[F-]
InChIInChI=1S/C21H38N.C17H30N.2FH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;9-11,13-14H,4-8,12,15-16H2,1-3H3;2*1H/q2*+1;;/p-2
InChIKeyZKRMWGUEJRGCSC-UHFFFAOYSA-L
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.97
LogP ≤ 54.82
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

benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079
lithium;benzyl-dimethyl-octadecylazanium;hydride
CID 174582976
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
CID 175396527
CID 175396527
benzyl-dodecyl-dimethylazanium;fluoroform
CID 174938742

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride?
The IUPAC name of benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride (CID 162146991) is benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride.
What is the SMILES notation for benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride?
The canonical SMILES for benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride is CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCC[N+](C)(C)Cc1ccccc1.[F-].[F-].
What is the InChIKey of benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride?
The InChIKey is ZKRMWGUEJRGCSC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H38N.C17H30N.2FH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17;;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;9-11,13-14H,4-8,12,15-16H2,1-3H3;2*1H/q2*+1;;/p-2.
What are the key properties of benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride?
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride has a molecular weight of 590.97 g/mol, XLogP of 4.82, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride is sourced from PubChem (CID 162146991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).