decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride

C19H34ClN — CID 171042964

IUPACdecyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])[N+](C)(C)CCCCCCCCCC)c([2H])c1[2H].[Cl-]
InChIInChI=1S/C19H34N.ClH/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19;/h11-13,15-16H,4-10,14,17-18H2,1-3H3;1H/q+1;/p-1/i11D,12D,13D,15D,16D,18D2;
InChIKeyTTZLKXKJIMOHHG-YQXXGYKQSA-M
MW318.98 g/mol
LogP2.41
Rot. Bonds11

About decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride

decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride (PubChem CID 171042964) has the molecular formula C19H34ClN and a molecular weight of 318.98 g/mol. Its IUPAC name is decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride.

Molecular Properties

Compound Namedecyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride
PubChem CID171042964
Molecular FormulaC19H34ClN
Molecular Weight318.98 g/mol
Exact Mass318.28
IUPAC Namedecyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])[N+](C)(C)CCCCCCCCCC)c([2H])c1[2H].[Cl-]
InChIInChI=1S/C19H34N.ClH/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19;/h11-13,15-16H,4-10,14,17-18H2,1-3H3;1H/q+1;/p-1/i11D,12D,13D,15D,16D,18D2;
InChIKeyTTZLKXKJIMOHHG-YQXXGYKQSA-M
XLogP2.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.98
LogP ≤ 52.41
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
dimethyl-octyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]azanium
CID 167531365
hexyl-icosyl-dimethylazanium chloride
CID 141083999
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
decyl-hexyl-dimethylazanium chloride
CID 19369138
decyl-dimethyl-nonylazanium chloride
CID 23185420
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787

Frequently Asked Questions

What is the IUPAC name of decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride?
The IUPAC name of decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride (CID 171042964) is decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride.
What is the SMILES notation for decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride?
The canonical SMILES for decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride is [2H]c1c([2H])c([2H])c(C([2H])([2H])[N+](C)(C)CCCCCCCCCC)c([2H])c1[2H].[Cl-].
What is the InChIKey of decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride?
The InChIKey is TTZLKXKJIMOHHG-YQXXGYKQSA-M. The full InChI is InChI=1S/C19H34N.ClH/c1-4-5-6-7-8-9-10-14-17-20(2,3)18-19-15-12-11-13-16-19;/h11-13,15-16H,4-10,14,17-18H2,1-3H3;1H/q+1;/p-1/i11D,12D,13D,15D,16D,18D2;.
What are the key properties of decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride?
decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride has a molecular weight of 318.98 g/mol, XLogP of 2.41, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-dimethylazanium chloride is sourced from PubChem (CID 171042964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).