3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide

C16H38Br2N2O2 — CID 24833340

IUPAC3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCO)CCCCCC[N+](C)(C)CCCO.[Br-].[Br-]
InChIInChI=1S/C16H38N2O2.2BrH/c1-17(2,13-9-15-19)11-7-5-6-8-12-18(3,4)14-10-16-20;;/h19-20H,5-16H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyWOLBTYZKZNSQLF-UHFFFAOYSA-L
MW450.30 g/mol
LogP-4.53
Rot. Bonds13

About 3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide

3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 24833340) has the molecular formula C16H38Br2N2O2 and a molecular weight of 450.30 g/mol. Its IUPAC name is 3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide
PubChem CID24833340
Molecular FormulaC16H38Br2N2O2
Molecular Weight450.30 g/mol
Exact Mass448.13
IUPAC Name3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCCO)CCCCCC[N+](C)(C)CCCO.[Br-].[Br-]
InChIInChI=1S/C16H38N2O2.2BrH/c1-17(2,13-9-15-19)11-7-5-6-8-12-18(3,4)14-10-16-20;;/h19-20H,5-16H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyWOLBTYZKZNSQLF-UHFFFAOYSA-L
XLogP-4.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 5-4.53
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

6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium
CID 100915764
3-hydroxypropyl-dimethyl-octylazanium
CID 139953479
2-hydroxyethyl-[7-[2-hydroxyethyl(dimethyl)azaniumyl]heptyl]-dimethylazanium
CID 153362920
21-hydroxyhenicosyl-dimethyl-octadecylazanium
CID 159508846
16-hydroxyhexadecyl-dimethyl-octadecylazanium
CID 88609359
docosyl-(16-hydroxyhexadecyl)-dimethylazanium
CID 141314234
5-[dimethyl(propyl)azaniumyl]pentyl-(2-hydroxyethyl)-dimethylazanium dibromide
CID 159049358
decyl-(6-hydroxyhexyl)-dimethylazanium chloride
CID 167454737
12-bromododecyl-(2-hydroxyethyl)-dimethylazanium bromide
CID 118340389
16-hydroxyhexadecyl(trimethyl)azanium bromide
CID 10762327
bromomethyl-(3-hydroxypropyl)-dimethylazanium
CID 71651432
3-hydroxypropyl-[2-[2-[2-[3-hydroxypropyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium
CID 132605784

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide?
The IUPAC name of 3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide (CID 24833340) is 3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide.
What is the SMILES notation for 3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide?
The canonical SMILES for 3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide is C[N+](C)(CCCO)CCCCCC[N+](C)(C)CCCO.[Br-].[Br-].
What is the InChIKey of 3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide?
The InChIKey is WOLBTYZKZNSQLF-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H38N2O2.2BrH/c1-17(2,13-9-15-19)11-7-5-6-8-12-18(3,4)14-10-16-20;;/h19-20H,5-16H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide?
3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 450.30 g/mol, XLogP of -4.53, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 24833340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).