9,10-didecoxydecyl(trimethyl)azanium chloride

C33H70ClNO2 — CID 22463699

IUPAC9,10-didecoxydecyl(trimethyl)azanium chloride
SMILESCCCCCCCCCCOCC(CCCCCCCC[N+](C)(C)C)OCCCCCCCCCC.[Cl-]
InChIInChI=1S/C33H70NO2.ClH/c1-6-8-10-12-14-18-22-26-30-35-32-33(36-31-27-23-19-15-13-11-9-7-2)28-24-20-16-17-21-25-29-34(3,4)5;/h33H,6-32H2,1-5H3;1H/q+1;/p-1
InChIKeyXHOUEPMAZYWGCP-UHFFFAOYSA-M
MW548.38 g/mol
LogP7.11
Rot. Bonds30

About 9,10-didecoxydecyl(trimethyl)azanium chloride

9,10-didecoxydecyl(trimethyl)azanium chloride (PubChem CID 22463699) has the molecular formula C33H70ClNO2 and a molecular weight of 548.38 g/mol. Its IUPAC name is 9,10-didecoxydecyl(trimethyl)azanium chloride.

Molecular Properties

Compound Name9,10-didecoxydecyl(trimethyl)azanium chloride
PubChem CID22463699
Molecular FormulaC33H70ClNO2
Molecular Weight548.38 g/mol
Exact Mass547.51
IUPAC Name9,10-didecoxydecyl(trimethyl)azanium chloride
SMILESCCCCCCCCCCOCC(CCCCCCCC[N+](C)(C)C)OCCCCCCCCCC.[Cl-]
InChIInChI=1S/C33H70NO2.ClH/c1-6-8-10-12-14-18-22-26-30-35-32-33(36-31-27-23-19-15-13-11-9-7-2)28-24-20-16-17-21-25-29-34(3,4)5;/h33H,6-32H2,1-5H3;1H/q+1;/p-1
InChIKeyXHOUEPMAZYWGCP-UHFFFAOYSA-M
XLogP7.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.38
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(2-dodecoxydecoxy)dodecane
CID 175347971
10-(3-hexadecoxy-2-methoxypropoxy)decyl-trimethylazanium
CID 14654659
1-[(2S)-2-octadecoxypentoxy]octadecane
CID 173435478
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
2-hexadecan-3-yloxyethyl(trimethyl)azanium chloride
CID 87446837
2-dodecoxytetradecyl(trimethyl)azanium
CID 175487629
trimethyl-[6-octadecoxy-5-(3-oxobutanoyloxy)hexyl]azanium
CID 173405328
1,2-dibutoxyhexane
CID 19805858
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
1,3-didecoxyundecane
CID 142711236

Frequently Asked Questions

What is the IUPAC name of 9,10-didecoxydecyl(trimethyl)azanium chloride?
The IUPAC name of 9,10-didecoxydecyl(trimethyl)azanium chloride (CID 22463699) is 9,10-didecoxydecyl(trimethyl)azanium chloride.
What is the SMILES notation for 9,10-didecoxydecyl(trimethyl)azanium chloride?
The canonical SMILES for 9,10-didecoxydecyl(trimethyl)azanium chloride is CCCCCCCCCCOCC(CCCCCCCC[N+](C)(C)C)OCCCCCCCCCC.[Cl-].
What is the InChIKey of 9,10-didecoxydecyl(trimethyl)azanium chloride?
The InChIKey is XHOUEPMAZYWGCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H70NO2.ClH/c1-6-8-10-12-14-18-22-26-30-35-32-33(36-31-27-23-19-15-13-11-9-7-2)28-24-20-16-17-21-25-29-34(3,4)5;/h33H,6-32H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 9,10-didecoxydecyl(trimethyl)azanium chloride?
9,10-didecoxydecyl(trimethyl)azanium chloride has a molecular weight of 548.38 g/mol, XLogP of 7.11, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-didecoxydecyl(trimethyl)azanium chloride is sourced from PubChem (CID 22463699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).