2-acetyloxydecyl-dimethyl-octylazanium

C22H46NO2+ — CID 88514378

IUPAC2-acetyloxydecyl-dimethyl-octylazanium
SMILESCCCCCCCCC(C[N+](C)(C)CCCCCCCC)OC(C)=O
InChIInChI=1S/C22H46NO2/c1-6-8-10-12-14-16-18-22(25-21(3)24)20-23(4,5)19-17-15-13-11-9-7-2/h22H,6-20H2,1-5H3/q+1
InChIKeyDYGBBNUDJYLDSU-UHFFFAOYSA-N
MW356.62 g/mol
LogP6.11
Rot. Bonds17

About 2-acetyloxydecyl-dimethyl-octylazanium

2-acetyloxydecyl-dimethyl-octylazanium (PubChem CID 88514378) has the molecular formula C22H46NO2+ and a molecular weight of 356.62 g/mol. Its IUPAC name is 2-acetyloxydecyl-dimethyl-octylazanium.

Molecular Properties

Compound Name2-acetyloxydecyl-dimethyl-octylazanium
PubChem CID88514378
Molecular FormulaC22H46NO2+
Molecular Weight356.62 g/mol
Exact Mass356.35
IUPAC Name2-acetyloxydecyl-dimethyl-octylazanium
SMILESCCCCCCCCC(C[N+](C)(C)CCCCCCCC)OC(C)=O
InChIInChI=1S/C22H46NO2/c1-6-8-10-12-14-16-18-22(25-21(3)24)20-23(4,5)19-17-15-13-11-9-7-2/h22H,6-20H2,1-5H3/q+1
InChIKeyDYGBBNUDJYLDSU-UHFFFAOYSA-N
XLogP6.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 56.11
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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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxydecyl-dimethyl-octylazanium?
The IUPAC name of 2-acetyloxydecyl-dimethyl-octylazanium (CID 88514378) is 2-acetyloxydecyl-dimethyl-octylazanium.
What is the SMILES notation for 2-acetyloxydecyl-dimethyl-octylazanium?
The canonical SMILES for 2-acetyloxydecyl-dimethyl-octylazanium is CCCCCCCCC(C[N+](C)(C)CCCCCCCC)OC(C)=O.
What is the InChIKey of 2-acetyloxydecyl-dimethyl-octylazanium?
The InChIKey is DYGBBNUDJYLDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46NO2/c1-6-8-10-12-14-16-18-22(25-21(3)24)20-23(4,5)19-17-15-13-11-9-7-2/h22H,6-20H2,1-5H3/q+1.
What are the key properties of 2-acetyloxydecyl-dimethyl-octylazanium?
2-acetyloxydecyl-dimethyl-octylazanium has a molecular weight of 356.62 g/mol, XLogP of 6.11, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxydecyl-dimethyl-octylazanium is sourced from PubChem (CID 88514378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).