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

C31H63Br2Cl2N6O+ — CID 163439897

IUPACdecyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium;bromide;hydrobromide
SMILESBr.CCCCCCCCCC[N+](C)(C)CN(CCOc1nc(Cl)nc(Cl)n1)C[N+](C)(C)CCCCCCCCCC.[Br-]
InChIInChI=1S/C31H62Cl2N6O.2BrH/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;2*1H/q+2;;/p-1
InChIKeyKHEIYJXKEFYMIT-UHFFFAOYSA-M
MW766.60 g/mol
LogP5.79
Rot. Bonds26

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

decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium;bromide;hydrobromide (PubChem CID 163439897) has the molecular formula C31H63Br2Cl2N6O+ and a molecular weight of 766.60 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;bromide;hydrobromide.

Molecular Properties

Compound Namedecyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium;bromide;hydrobromide
PubChem CID163439897
Molecular FormulaC31H63Br2Cl2N6O+
Molecular Weight766.60 g/mol
Exact Mass763.28
IUPAC Namedecyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium;bromide;hydrobromide
SMILESBr.CCCCCCCCCC[N+](C)(C)CN(CCOc1nc(Cl)nc(Cl)n1)C[N+](C)(C)CCCCCCCCCC.[Br-]
InChIInChI=1S/C31H62Cl2N6O.2BrH/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;2*1H/q+2;;/p-1
InChIKeyKHEIYJXKEFYMIT-UHFFFAOYSA-M
XLogP5.79
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.60
LogP ≤ 55.79
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'}

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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;bromide;hydrobromide?
The IUPAC name of decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium;bromide;hydrobromide (CID 163439897) is decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium;bromide;hydrobromide.
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;bromide;hydrobromide?
The canonical SMILES for decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium;bromide;hydrobromide is Br.CCCCCCCCCC[N+](C)(C)CN(CCOc1nc(Cl)nc(Cl)n1)C[N+](C)(C)CCCCCCCCCC.[Br-].
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;bromide;hydrobromide?
The InChIKey is KHEIYJXKEFYMIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H62Cl2N6O.2BrH/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;2*1H/q+2;;/p-1.
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;bromide;hydrobromide?
decyl-[[[decyl(dimethyl)azaniumyl]methyl-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]ethyl]amino]methyl]-dimethylazanium;bromide;hydrobromide has a molecular weight of 766.60 g/mol, XLogP of 5.79, 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;bromide;hydrobromide is sourced from PubChem (CID 163439897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).