6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium

C19H44N2O2+2 — CID 100915764

IUPAC6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium
SMILESC[N+](C)(CCCCCCO)CCC[N+](C)(C)CCCCCCO
InChIInChI=1S/C19H44N2O2/c1-20(2,14-9-5-7-11-18-22)16-13-17-21(3,4)15-10-6-8-12-19-23/h22-23H,5-19H2,1-4H3/q+2
InChIKeyMIXURCUZGBYHTO-UHFFFAOYSA-N
MW332.57 g/mol
LogP2.63
Rot. Bonds16

About 6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium

6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium (PubChem CID 100915764) has the molecular formula C19H44N2O2+2 and a molecular weight of 332.57 g/mol. Its IUPAC name is 6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium.

Molecular Properties

Compound Name6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium
PubChem CID100915764
Molecular FormulaC19H44N2O2+2
Molecular Weight332.57 g/mol
Exact Mass332.34
IUPAC Name6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium
SMILESC[N+](C)(CCCCCCO)CCC[N+](C)(C)CCCCCCO
InChIInChI=1S/C19H44N2O2/c1-20(2,14-9-5-7-11-18-22)16-13-17-21(3,4)15-10-6-8-12-19-23/h22-23H,5-19H2,1-4H3/q+2
InChIKeyMIXURCUZGBYHTO-UHFFFAOYSA-N
XLogP2.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide
CID 24833340
21-hydroxyhenicosyl-dimethyl-octadecylazanium
CID 159508846
16-hydroxyhexadecyl-dimethyl-octadecylazanium
CID 88609359
docosyl-(16-hydroxyhexadecyl)-dimethylazanium
CID 141314234
2-hydroxyethyl-[7-[2-hydroxyethyl(dimethyl)azaniumyl]heptyl]-dimethylazanium
CID 153362920
decyl-(6-hydroxyhexyl)-dimethylazanium chloride
CID 167454737
3-hydroxypropyl-dimethyl-octylazanium
CID 139953479
4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium
CID 153362918
18-hydroxyoctadecyl(trimethyl)azanium;hydrobromide
CID 163969150
16-hydroxyhexadecyl(trimethyl)azanium bromide
CID 10762327
carboxymethyl-(10-hydroxydecyl)-dimethylazanium
CID 54427738
5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide
CID 159049358

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium?
The IUPAC name of 6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium (CID 100915764) is 6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium.
What is the SMILES notation for 6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium?
The canonical SMILES for 6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium is C[N+](C)(CCCCCCO)CCC[N+](C)(C)CCCCCCO.
What is the InChIKey of 6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium?
The InChIKey is MIXURCUZGBYHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H44N2O2/c1-20(2,14-9-5-7-11-18-22)16-13-17-21(3,4)15-10-6-8-12-19-23/h22-23H,5-19H2,1-4H3/q+2.
What are the key properties of 6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium?
6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium has a molecular weight of 332.57 g/mol, XLogP of 2.63, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium is sourced from PubChem (CID 100915764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).