benzyl-(2-hexylphenyl)-dimethylazanium fluoride

C21H30FN — CID 88826911

IUPACbenzyl-(2-hexylphenyl)-dimethylazanium fluoride
SMILESCCCCCCc1ccccc1[N+](C)(C)Cc1ccccc1.[F-]
InChIInChI=1S/C21H30N.FH/c1-4-5-6-10-15-20-16-11-12-17-21(20)22(2,3)18-19-13-8-7-9-14-19;/h7-9,11-14,16-17H,4-6,10,15,18H2,1-3H3;1H/q+1;/p-1
InChIKeyWEGUKEJCVXCFIE-UHFFFAOYSA-M
MW315.48 g/mol
LogP2.58
Rot. Bonds8

About benzyl-(2-hexylphenyl)-dimethylazanium fluoride

benzyl-(2-hexylphenyl)-dimethylazanium fluoride (PubChem CID 88826911) has the molecular formula C21H30FN and a molecular weight of 315.48 g/mol. Its IUPAC name is benzyl-(2-hexylphenyl)-dimethylazanium fluoride.

Molecular Properties

Compound Namebenzyl-(2-hexylphenyl)-dimethylazanium fluoride
PubChem CID88826911
Molecular FormulaC21H30FN
Molecular Weight315.48 g/mol
Exact Mass315.24
IUPAC Namebenzyl-(2-hexylphenyl)-dimethylazanium fluoride
SMILESCCCCCCc1ccccc1[N+](C)(C)Cc1ccccc1.[F-]
InChIInChI=1S/C21H30N.FH/c1-4-5-6-10-15-20-16-11-12-17-21(20)22(2,3)18-19-13-8-7-9-14-19;/h7-9,11-14,16-17H,4-6,10,15,18H2,1-3H3;1H/q+1;/p-1
InChIKeyWEGUKEJCVXCFIE-UHFFFAOYSA-M
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.58
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-(2-octadecylphenyl)azanium chloride
CID 175314570
dodecylbenzene;sulfane
CID 20560423
(4-dodecylphenyl)methyl-dimethyl-phenylazanium chloride
CID 23338408
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
octacosylbenzene
CID 14228596
1,2-dihexylbenzene;hydrate
CID 172833093
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-hexylphenyl)-dimethylazanium fluoride?
The IUPAC name of benzyl-(2-hexylphenyl)-dimethylazanium fluoride (CID 88826911) is benzyl-(2-hexylphenyl)-dimethylazanium fluoride.
What is the SMILES notation for benzyl-(2-hexylphenyl)-dimethylazanium fluoride?
The canonical SMILES for benzyl-(2-hexylphenyl)-dimethylazanium fluoride is CCCCCCc1ccccc1[N+](C)(C)Cc1ccccc1.[F-].
What is the InChIKey of benzyl-(2-hexylphenyl)-dimethylazanium fluoride?
The InChIKey is WEGUKEJCVXCFIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H30N.FH/c1-4-5-6-10-15-20-16-11-12-17-21(20)22(2,3)18-19-13-8-7-9-14-19;/h7-9,11-14,16-17H,4-6,10,15,18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-(2-hexylphenyl)-dimethylazanium fluoride?
benzyl-(2-hexylphenyl)-dimethylazanium fluoride has a molecular weight of 315.48 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-hexylphenyl)-dimethylazanium fluoride is sourced from PubChem (CID 88826911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).