dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium

C17H30N+ — CID 167531365

IUPACdimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium
SMILES[2H]c1c([2H])c([2H])c(C[N+](C)(C)CCCCCCCC)c([2H])c1[2H]
InChIInChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1/i9D,10D,11D,13D,14D
InChIKeySHFLYPPECXRCFO-AUGYNLAJSA-N
MW253.46 g/mol
LogP4.62
Rot. Bonds9

About dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium

dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium (PubChem CID 167531365) has the molecular formula C17H30N+ and a molecular weight of 253.46 g/mol. Its IUPAC name is dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium.

Molecular Properties

Compound Namedimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium
PubChem CID167531365
Molecular FormulaC17H30N+
Molecular Weight253.46 g/mol
Exact Mass253.27
IUPAC Namedimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium
SMILES[2H]c1c([2H])c([2H])c(C[N+](C)(C)CCCCCCCC)c([2H])c1[2H]
InChIInChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1/i9D,10D,11D,13D,14D
InChIKeySHFLYPPECXRCFO-AUGYNLAJSA-N
XLogP4.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.46
LogP ≤ 54.62
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

[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium
CID 171382401
decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride
CID 171042964
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10461558
(4-chlorophenyl)methyl-dimethyl-octylazanium
CID 23275563

Frequently Asked Questions

What is the IUPAC name of dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium?
The IUPAC name of dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium (CID 167531365) is dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium.
What is the SMILES notation for dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium?
The canonical SMILES for dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium is [2H]c1c([2H])c([2H])c(C[N+](C)(C)CCCCCCCC)c([2H])c1[2H].
What is the InChIKey of dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium?
The InChIKey is SHFLYPPECXRCFO-AUGYNLAJSA-N. The full InChI is InChI=1S/C17H30N/c1-4-5-6-7-8-12-15-18(2,3)16-17-13-10-9-11-14-17/h9-11,13-14H,4-8,12,15-16H2,1-3H3/q+1/i9D,10D,11D,13D,14D.
What are the key properties of dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium?
dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium has a molecular weight of 253.46 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium is sourced from PubChem (CID 167531365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).