dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride

C39H86Cl2N2 — CID 142632996

IUPACdodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride
SMILESCCCCCCCCCCCCC([NH3+])CCCCCCCCCCCC.CCCCCCCCCCCC[NH+](C)C.[Cl-].[Cl-]
InChIInChI=1S/C25H53N.C14H31N.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25(26)24-22-20-18-16-14-12-10-8-6-4-2;1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;;/h25H,3-24,26H2,1-2H3;4-14H2,1-3H3;2*1H
InChIKeyYNXBRQUUOYDJEK-UHFFFAOYSA-N
MW654.04 g/mol
LogP5.28
Rot. Bonds33

About dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride

dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride (PubChem CID 142632996) has the molecular formula C39H86Cl2N2 and a molecular weight of 654.04 g/mol. Its IUPAC name is dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride.

Molecular Properties

Compound Namedodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride
PubChem CID142632996
Molecular FormulaC39H86Cl2N2
Molecular Weight654.04 g/mol
Exact Mass652.62
IUPAC Namedodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride
SMILESCCCCCCCCCCCCC([NH3+])CCCCCCCCCCCC.CCCCCCCCCCCC[NH+](C)C.[Cl-].[Cl-]
InChIInChI=1S/C25H53N.C14H31N.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25(26)24-22-20-18-16-14-12-10-8-6-4-2;1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;;/h25H,3-24,26H2,1-2H3;4-14H2,1-3H3;2*1H
InChIKeyYNXBRQUUOYDJEK-UHFFFAOYSA-N
XLogP5.28
TPSA32.08 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.04
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

heptatriacontan-19-ylazanium
CID 22345110
henicosan-11-ylazanium
CID 22645794
dodecyl(dimethyl)azanium fluoride
CID 160570915
dimethyl(tridecyl)azanium bromide
CID 87747637
dimethyl(octacosyl)azanium bromide
CID 140977947
decan-3-ylazanium chloride
CID 88625887
[(3R)-nonan-3-yl]azanium
CID 140886283
1-hydroxytricosan-11-ylazanium iodide
CID 89439401
tris(hexadecyl(dimethyl)azanium);phosphate
CID 22924862
docosyl-methyl-tetradecylazanium chloride
CID 141288943
6-(dimethylazaniumyl)hexyl-dimethylazanium dibromide
CID 87519961
diethyl(tricosyl)azanium chloride
CID 141276977

Frequently Asked Questions

What is the IUPAC name of dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride?
The IUPAC name of dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride (CID 142632996) is dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride.
What is the SMILES notation for dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride?
The canonical SMILES for dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride is CCCCCCCCCCCCC([NH3+])CCCCCCCCCCCC.CCCCCCCCCCCC[NH+](C)C.[Cl-].[Cl-].
What is the InChIKey of dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride?
The InChIKey is YNXBRQUUOYDJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53N.C14H31N.2ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25(26)24-22-20-18-16-14-12-10-8-6-4-2;1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;;/h25H,3-24,26H2,1-2H3;4-14H2,1-3H3;2*1H.
What are the key properties of dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride?
dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride has a molecular weight of 654.04 g/mol, XLogP of 5.28, 33 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride is sourced from PubChem (CID 142632996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).