dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide

C36H78Br2N2O4 — CID 175684984

IUPACdodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
SMILESCCCCCCCCCCCC[N+](C)(C)CC(O)COCCOCC(O)C[N+](C)(C)CCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C36H78N2O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-37(3,4)31-35(39)33-41-29-30-42-34-36(40)32-38(5,6)28-26-24-22-20-18-16-14-12-10-8-2;;/h35-36,39-40H,7-34H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyFYZYGGQELVJZJV-UHFFFAOYSA-L
MW762.84 g/mol
LogP1.74
Rot. Bonds33

About dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide

dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide (PubChem CID 175684984) has the molecular formula C36H78Br2N2O4 and a molecular weight of 762.84 g/mol. Its IUPAC name is dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide.

Molecular Properties

Compound Namedodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
PubChem CID175684984
Molecular FormulaC36H78Br2N2O4
Molecular Weight762.84 g/mol
Exact Mass760.43
IUPAC Namedodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
SMILESCCCCCCCCCCCC[N+](C)(C)CC(O)COCCOCC(O)C[N+](C)(C)CCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C36H78N2O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-37(3,4)31-35(39)33-41-29-30-42-34-36(40)32-38(5,6)28-26-24-22-20-18-16-14-12-10-8-2;;/h35-36,39-40H,7-34H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyFYZYGGQELVJZJV-UHFFFAOYSA-L
XLogP1.74
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.84
LogP ≤ 51.74
H-Bond Donors ≤ 52
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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Related Compounds

Ethoxylated stearylamine
CID 62813
n,n-Bis[2-(2-hydroxyethoxy)ethyl]-n-methylnonadecan-1-aminium
CID 169997
Cationic Amphiphile
CID 44398902
3,3'-(Octadecylimino)bispropane-1,2-diol
CID 108488
3,3'-(Dodecylimino)bis(1,2-propanediol)
CID 102492
Ethanol, 2,2'-((octylimino)bis(2,1-ethanediyloxy))bis-
CID 106344
hexadecyl-[(2S,3S)-4-[hexadecyl(dimethyl)azaniumyl]-2,3-dimethoxybutyl]-dimethylazanium dibromide
CID 44398900
hexadecyl-[(2S,3R)-4-[hexadecyl(dimethyl)azaniumyl]-2,3-dimethoxybutyl]-dimethylazanium dibromide
CID 44398904
Poly(oxy-1,2-ethanediyl), I+/--hydro-I-hydroxy-, ether with 2,2a(2)-[[3-[(2-hydroxyethyl)octadecylamino]propyl]imino]bis[ethanol] (3:1)
CID 165366795
2-[2-[3-[Bis[2-(2-hydroxyethoxy)ethyl]amino]propyl-docosylamino]ethoxy]ethanol
CID 170851737
2-Methoxy-3-[methyl(octadecyl)amino]propan-1-ol
CID 19897825
N,N-di-(2-hydroxy-3-butyloxypropyl) octadecylamine
CID 129854740

Frequently Asked Questions

What is the IUPAC name of dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide?
The IUPAC name of dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide (CID 175684984) is dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide.
What is the SMILES notation for dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide?
The canonical SMILES for dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide is CCCCCCCCCCCC[N+](C)(C)CC(O)COCCOCC(O)C[N+](C)(C)CCCCCCCCCCCC.[Br-].[Br-].
What is the InChIKey of dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide?
The InChIKey is FYZYGGQELVJZJV-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H78N2O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-37(3,4)31-35(39)33-41-29-30-42-34-36(40)32-38(5,6)28-26-24-22-20-18-16-14-12-10-8-2;;/h35-36,39-40H,7-34H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide?
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide has a molecular weight of 762.84 g/mol, XLogP of 1.74, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide is sourced from PubChem (CID 175684984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).