2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium

C15H27Cl2N4O+ — CID 162714589

IUPAC2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CCOc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C15H27Cl2N4O/c1-4-5-6-7-8-9-10-21(2,3)11-12-22-15-19-13(16)18-14(17)20-15/h4-12H2,1-3H3/q+1
InChIKeyIBADTJODZWFFOO-UHFFFAOYSA-N
MW350.31 g/mol
LogP3.99
Rot. Bonds11

About 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium

2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium (PubChem CID 162714589) has the molecular formula C15H27Cl2N4O+ and a molecular weight of 350.31 g/mol. Its IUPAC name is 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium.

Molecular Properties

Compound Name2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium
PubChem CID162714589
Molecular FormulaC15H27Cl2N4O+
Molecular Weight350.31 g/mol
Exact Mass349.16
IUPAC Name2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CCOc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C15H27Cl2N4O/c1-4-5-6-7-8-9-10-21(2,3)11-12-22-15-19-13(16)18-14(17)20-15/h4-12H2,1-3H3/q+1
InChIKeyIBADTJODZWFFOO-UHFFFAOYSA-N
XLogP3.99
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium?
The IUPAC name of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium (CID 162714589) is 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium.
What is the SMILES notation for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium?
The canonical SMILES for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium is CCCCCCCC[N+](C)(C)CCOc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium?
The InChIKey is IBADTJODZWFFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27Cl2N4O/c1-4-5-6-7-8-9-10-21(2,3)11-12-22-15-19-13(16)18-14(17)20-15/h4-12H2,1-3H3/q+1.
What are the key properties of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium?
2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium has a molecular weight of 350.31 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl-dimethyl-octylazanium is sourced from PubChem (CID 162714589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).