11-hydroxyundecyl(trioctyl)azanium bromide

C35H74BrNO — CID 138374130

IUPAC11-hydroxyundecyl(trioctyl)azanium bromide
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCCCCCO.[Br-]
InChIInChI=1S/C35H74NO.BrH/c1-4-7-10-13-21-26-31-36(32-27-22-14-11-8-5-2,33-28-23-15-12-9-6-3)34-29-24-19-17-16-18-20-25-30-35-37;/h37H,4-35H2,1-3H3;1H/q+1;/p-1
InChIKeyBWOZMZGDHDODHZ-UHFFFAOYSA-M
MW604.89 g/mol
LogP8.39
Rot. Bonds32

About 11-hydroxyundecyl(trioctyl)azanium bromide

11-hydroxyundecyl(trioctyl)azanium bromide (PubChem CID 138374130) has the molecular formula C35H74BrNO and a molecular weight of 604.89 g/mol. Its IUPAC name is 11-hydroxyundecyl(trioctyl)azanium bromide.

Molecular Properties

Compound Name11-hydroxyundecyl(trioctyl)azanium bromide
PubChem CID138374130
Molecular FormulaC35H74BrNO
Molecular Weight604.89 g/mol
Exact Mass603.50
IUPAC Name11-hydroxyundecyl(trioctyl)azanium bromide
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCCCCCO.[Br-]
InChIInChI=1S/C35H74NO.BrH/c1-4-7-10-13-21-26-31-36(32-27-22-14-11-8-5-2,33-28-23-15-12-9-6-3)34-29-24-19-17-16-18-20-25-30-35-37;/h37H,4-35H2,1-3H3;1H/q+1;/p-1
InChIKeyBWOZMZGDHDODHZ-UHFFFAOYSA-M
XLogP8.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.89
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 11-hydroxyundecyl(trioctyl)azanium bromide?
The IUPAC name of 11-hydroxyundecyl(trioctyl)azanium bromide (CID 138374130) is 11-hydroxyundecyl(trioctyl)azanium bromide.
What is the SMILES notation for 11-hydroxyundecyl(trioctyl)azanium bromide?
The canonical SMILES for 11-hydroxyundecyl(trioctyl)azanium bromide is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCCCCCO.[Br-].
What is the InChIKey of 11-hydroxyundecyl(trioctyl)azanium bromide?
The InChIKey is BWOZMZGDHDODHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H74NO.BrH/c1-4-7-10-13-21-26-31-36(32-27-22-14-11-8-5-2,33-28-23-15-12-9-6-3)34-29-24-19-17-16-18-20-25-30-35-37;/h37H,4-35H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 11-hydroxyundecyl(trioctyl)azanium bromide?
11-hydroxyundecyl(trioctyl)azanium bromide has a molecular weight of 604.89 g/mol, XLogP of 8.39, 32 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxyundecyl(trioctyl)azanium bromide is sourced from PubChem (CID 138374130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).