decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium

C31H62Cl2N6O+2 — CID 162714597

IUPACdecyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CN(CCOc1nc(Cl)nc(Cl)n1)C[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C31H62Cl2N6O/c1-7-9-11-13-15-17-19-21-24-38(3,4)27-37(23-26-40-31-35-29(32)34-30(33)36-31)28-39(5,6)25-22-20-18-16-14-12-10-8-2/h7-28H2,1-6H3/q+2
InChIKeyAXQBOXSSPPAAJL-UHFFFAOYSA-N
MW605.78 g/mol
LogP8.21
Rot. Bonds26

About decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium

decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium (PubChem CID 162714597) has the molecular formula C31H62Cl2N6O+2 and a molecular weight of 605.78 g/mol. Its IUPAC name is decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium.

Molecular Properties

Compound Namedecyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium
PubChem CID162714597
Molecular FormulaC31H62Cl2N6O+2
Molecular Weight605.78 g/mol
Exact Mass604.44
IUPAC Namedecyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CN(CCOc1nc(Cl)nc(Cl)n1)C[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C31H62Cl2N6O/c1-7-9-11-13-15-17-19-21-24-38(3,4)27-37(23-26-40-31-35-29(32)34-30(33)36-31)28-39(5,6)25-22-20-18-16-14-12-10-8-2/h7-28H2,1-6H3/q+2
InChIKeyAXQBOXSSPPAAJL-UHFFFAOYSA-N
XLogP8.21
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium 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 decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium?
The IUPAC name of decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium (CID 162714597) is decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium.
What is the SMILES notation for decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium?
The canonical SMILES for decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium is CCCCCCCCCC[N+](C)(C)CN(CCOc1nc(Cl)nc(Cl)n1)C[N+](C)(C)CCCCCCCCCC.
What is the InChIKey of decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium?
The InChIKey is AXQBOXSSPPAAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62Cl2N6O/c1-7-9-11-13-15-17-19-21-24-38(3,4)27-37(23-26-40-31-35-29(32)34-30(33)36-31)28-39(5,6)25-22-20-18-16-14-12-10-8-2/h7-28H2,1-6H3/q+2.
What are the key properties of decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium?
decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium has a molecular weight of 605.78 g/mol, XLogP of 8.21, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium is sourced from PubChem (CID 162714597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).