dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride

C25H44ClN — CID 11965227

IUPACdodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)CCCC2.[Cl-]
InChIInChI=1S/C25H44N.ClH/c1-4-5-6-7-8-9-10-11-12-15-20-26(2,3)22-23-18-19-24-16-13-14-17-25(24)21-23;/h18-19,21H,4-17,20,22H2,1-3H3;1H/q+1;/p-1
InChIKeyLBJHYYCULSRBET-UHFFFAOYSA-M
MW394.09 g/mol
LogP4.07
Rot. Bonds13

About dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride

dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride (PubChem CID 11965227) has the molecular formula C25H44ClN and a molecular weight of 394.09 g/mol. Its IUPAC name is dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride.

Molecular Properties

Compound Namedodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride
PubChem CID11965227
Molecular FormulaC25H44ClN
Molecular Weight394.09 g/mol
Exact Mass393.32
IUPAC Namedodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)CCCC2.[Cl-]
InChIInChI=1S/C25H44N.ClH/c1-4-5-6-7-8-9-10-11-12-15-20-26(2,3)22-23-18-19-24-16-13-14-17-25(24)21-23;/h18-19,21H,4-17,20,22H2,1-3H3;1H/q+1;/p-1
InChIKeyLBJHYYCULSRBET-UHFFFAOYSA-M
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.09
LogP ≤ 54.07
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

hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550
decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10461558
dimethyl-[(4-pentylphenyl)methyl]-tetradecylazanium chloride
CID 87759405
dodecyl-dimethyl-(naphthalen-2-ylmethyl)azanium
CID 54360495
(4-chlorophenyl)methyl-dimethyl-octadecylazanium chloride
CID 71351781
(4-chlorophenyl)methyl-dimethyl-octylazanium chloride
CID 23275562
benzyl-heptyl-dimethylazanium chloride
CID 23274918
(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium
CID 90678944
(4-chlorophenyl)methyl-dimethyl-octylazanium
CID 23275563
dimethyl-octadecyl-(pyridin-4-ylmethyl)azanium
CID 177402610
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
dimethyl-(pyridin-4-ylmethyl)-tetradecylazanium
CID 177386872

Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride?
The IUPAC name of dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride (CID 11965227) is dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride.
What is the SMILES notation for dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride?
The canonical SMILES for dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride is CCCCCCCCCCCC[N+](C)(C)Cc1ccc2c(c1)CCCC2.[Cl-].
What is the InChIKey of dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride?
The InChIKey is LBJHYYCULSRBET-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H44N.ClH/c1-4-5-6-7-8-9-10-11-12-15-20-26(2,3)22-23-18-19-24-16-13-14-17-25(24)21-23;/h18-19,21H,4-17,20,22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride?
dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride has a molecular weight of 394.09 g/mol, XLogP of 4.07, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)azanium chloride is sourced from PubChem (CID 11965227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).