cyclododecyloxymethyl-decyl-dimethylazanium chloride

C25H52ClNO — CID 10645663

IUPACcyclododecyloxymethyl-decyl-dimethylazanium chloride
SMILESCCCCCCCCCC[N+](C)(C)COC1CCCCCCCCCCC1.[Cl-]
InChIInChI=1S/C25H52NO.ClH/c1-4-5-6-7-8-14-17-20-23-26(2,3)24-27-25-21-18-15-12-10-9-11-13-16-19-22-25;/h25H,4-24H2,1-3H3;1H/q+1;/p-1
InChIKeyGVHWUELTVQFSRZ-UHFFFAOYSA-M
MW418.15 g/mol
LogP4.85
Rot. Bonds12

About cyclododecyloxymethyl-decyl-dimethylazanium chloride

cyclododecyloxymethyl-decyl-dimethylazanium chloride (PubChem CID 10645663) has the molecular formula C25H52ClNO and a molecular weight of 418.15 g/mol. Its IUPAC name is cyclododecyloxymethyl-decyl-dimethylazanium chloride.

Molecular Properties

Compound Namecyclododecyloxymethyl-decyl-dimethylazanium chloride
PubChem CID10645663
Molecular FormulaC25H52ClNO
Molecular Weight418.15 g/mol
Exact Mass417.37
IUPAC Namecyclododecyloxymethyl-decyl-dimethylazanium chloride
SMILESCCCCCCCCCC[N+](C)(C)COC1CCCCCCCCCCC1.[Cl-]
InChIInChI=1S/C25H52NO.ClH/c1-4-5-6-7-8-14-17-20-23-26(2,3)24-27-25-21-18-15-12-10-9-11-13-16-19-22-25;/h25H,4-24H2,1-3H3;1H/q+1;/p-1
InChIKeyGVHWUELTVQFSRZ-UHFFFAOYSA-M
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

cycloheptyloxymethyl-decyl-dimethylazanium
CID 10712689
dodecyl-dimethyl-(nonoxymethyl)azanium chloride
CID 3025992
butoxymethyl-decyl-dimethylazanium
CID 10494975
decyl-dimethyl-(octoxymethyl)azanium
CID 10406436
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
dimethyl-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-octylazanium chloride
CID 11516047
pentadecoxycyclopentane
CID 155570194
octoxycyclopentane
CID 14691467
cyclododecyl-dimethyl-nonylazanium
CID 175529320

Frequently Asked Questions

What is the IUPAC name of cyclododecyloxymethyl-decyl-dimethylazanium chloride?
The IUPAC name of cyclododecyloxymethyl-decyl-dimethylazanium chloride (CID 10645663) is cyclododecyloxymethyl-decyl-dimethylazanium chloride.
What is the SMILES notation for cyclododecyloxymethyl-decyl-dimethylazanium chloride?
The canonical SMILES for cyclododecyloxymethyl-decyl-dimethylazanium chloride is CCCCCCCCCC[N+](C)(C)COC1CCCCCCCCCCC1.[Cl-].
What is the InChIKey of cyclododecyloxymethyl-decyl-dimethylazanium chloride?
The InChIKey is GVHWUELTVQFSRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H52NO.ClH/c1-4-5-6-7-8-14-17-20-23-26(2,3)24-27-25-21-18-15-12-10-9-11-13-16-19-22-25;/h25H,4-24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of cyclododecyloxymethyl-decyl-dimethylazanium chloride?
cyclododecyloxymethyl-decyl-dimethylazanium chloride has a molecular weight of 418.15 g/mol, XLogP of 4.85, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyloxymethyl-decyl-dimethylazanium chloride is sourced from PubChem (CID 10645663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).