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

C16H29Cl2N4O+ — CID 162714587

IUPAC2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CC(C)Oc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C16H29Cl2N4O/c1-5-6-7-8-9-10-11-22(3,4)12-13(2)23-16-20-14(17)19-15(18)21-16/h13H,5-12H2,1-4H3/q+1
InChIKeyDEXUCSRFAOMTDR-UHFFFAOYSA-N
MW364.34 g/mol
LogP4.38
Rot. Bonds11

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

2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium (PubChem CID 162714587) has the molecular formula C16H29Cl2N4O+ and a molecular weight of 364.34 g/mol. Its IUPAC name is 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium.

Molecular Properties

Compound Name2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium
PubChem CID162714587
Molecular FormulaC16H29Cl2N4O+
Molecular Weight364.34 g/mol
Exact Mass363.17
IUPAC Name2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium
SMILESCCCCCCCC[N+](C)(C)CC(C)Oc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C16H29Cl2N4O/c1-5-6-7-8-9-10-11-22(3,4)12-13(2)23-16-20-14(17)19-15(18)21-16/h13H,5-12H2,1-4H3/q+1
InChIKeyDEXUCSRFAOMTDR-UHFFFAOYSA-N
XLogP4.38
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 54.38
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'}

Analyze 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium?
The IUPAC name of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium (CID 162714587) is 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium.
What is the SMILES notation for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium?
The canonical SMILES for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium is CCCCCCCC[N+](C)(C)CC(C)Oc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium?
The InChIKey is DEXUCSRFAOMTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29Cl2N4O/c1-5-6-7-8-9-10-11-22(3,4)12-13(2)23-16-20-14(17)19-15(18)21-16/h13H,5-12H2,1-4H3/q+1.
What are the key properties of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium?
2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]propyl-dimethyl-octylazanium has a molecular weight of 364.34 g/mol, XLogP of 4.38, 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]propyl-dimethyl-octylazanium is sourced from PubChem (CID 162714587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).