3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide

C32H43BrNO2P — CID 88671281

IUPAC3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide
SMILESCCCCN(C)C(=O)CCCCCOCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C32H43NO2P.BrH/c1-3-4-25-33(2)32(34)24-15-8-16-26-35-27-17-28-36(29-18-9-5-10-19-29,30-20-11-6-12-21-30)31-22-13-7-14-23-31;/h5-7,9-14,18-23H,3-4,8,15-17,24-28H2,1-2H3;1H/q+1;/p-1
InChIKeyFMVSDLZTRQXFKU-UHFFFAOYSA-M
MW584.58 g/mol
LogP3.21
Rot. Bonds16

About 3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide

3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide (PubChem CID 88671281) has the molecular formula C32H43BrNO2P and a molecular weight of 584.58 g/mol. Its IUPAC name is 3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide
PubChem CID88671281
Molecular FormulaC32H43BrNO2P
Molecular Weight584.58 g/mol
Exact Mass583.22
IUPAC Name3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide
SMILESCCCCN(C)C(=O)CCCCCOCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C32H43NO2P.BrH/c1-3-4-25-33(2)32(34)24-15-8-16-26-35-27-17-28-36(29-18-9-5-10-19-29,30-20-11-6-12-21-30)31-22-13-7-14-23-31;/h5-7,9-14,18-23H,3-4,8,15-17,24-28H2,1-2H3;1H/q+1;/p-1
InChIKeyFMVSDLZTRQXFKU-UHFFFAOYSA-M
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.58
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide?
The IUPAC name of 3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide (CID 88671281) is 3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide.
What is the SMILES notation for 3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide?
The canonical SMILES for 3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide is CCCCN(C)C(=O)CCCCCOCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide?
The InChIKey is FMVSDLZTRQXFKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H43NO2P.BrH/c1-3-4-25-33(2)32(34)24-15-8-16-26-35-27-17-28-36(29-18-9-5-10-19-29,30-20-11-6-12-21-30)31-22-13-7-14-23-31;/h5-7,9-14,18-23H,3-4,8,15-17,24-28H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide?
3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide has a molecular weight of 584.58 g/mol, XLogP of 3.21, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[butyl(methyl)amino]-6-oxohexoxy]propyl-triphenylphosphanium bromide is sourced from PubChem (CID 88671281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).