[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium

C17H30N+ — CID 171382401

IUPAC[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])[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,16D2
InChIKeySHFLYPPECXRCFO-UBTFMDKUSA-N
MW255.48 g/mol
LogP4.62
Rot. Bonds9

About [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium

[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium (PubChem CID 171382401) has the molecular formula C17H30N+ and a molecular weight of 255.48 g/mol. Its IUPAC name is [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium.

Molecular Properties

Compound Name[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium
PubChem CID171382401
Molecular FormulaC17H30N+
Molecular Weight255.48 g/mol
Exact Mass255.28
IUPAC Name[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])[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,16D2
InChIKeySHFLYPPECXRCFO-UBTFMDKUSA-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 ≤ 500255.48
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

decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride
CID 171042964
dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium
CID 167531365
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969
dodecyl-dimethyl-undecylazanium
CID 21491028

Frequently Asked Questions

What is the IUPAC name of [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium?
The IUPAC name of [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium (CID 171382401) is [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium.
What is the SMILES notation for [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium?
The canonical SMILES for [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium is [2H]c1c([2H])c([2H])c(C([2H])([2H])[N+](C)(C)CCCCCCCC)c([2H])c1[2H].
What is the InChIKey of [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium?
The InChIKey is SHFLYPPECXRCFO-UBTFMDKUSA-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,16D2.
What are the key properties of [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium?
[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium has a molecular weight of 255.48 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 [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethyl-octylazanium is sourced from PubChem (CID 171382401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).