5-Carboxypentyl triphenylphosphonium bromide

Catalog Number	ACM50889297-3
CAS	50889-29-7
Structure
Synonyms	(5-Carboxypentyl)(Triphenyl)Phosphonium Bromide
IUPAC Name	5-carboxypentyl(triphenyl)phosphanium;bromide
Molecular Weight	457.35
Molecular Formula	C24H26BrO2P
Canonical SMILES	C1=CC=C(C=C1)[P+](CCCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-];
InChI	JUWYRPZTZSWLCY-UHFFFAOYSA-N
InChI Key	InChI=1S/C24H25O2P.BrH/c25-24(26)19-11-4-12-20-27(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;/h1-3,5-10,13-18H,4,11-12,19-20H2;1H
Melting Point	197-201 °C
Purity	98%
Appearance	Solid
Application	(5-Carboxypentyl)(triphenyl)phosphonium bromide is used in medicine and as pharmaceutical intermediate. It is also employed as catalyst. Reactant for: Preparation of inhibitor of protein tyrosine phosphatase 1B for treatment of diabetes and obesity. Synthesis of folate receptor-specific glycinamide ribonucleotide formyltransferase inhibitors with antitumor activity. Preparation of peptide nucleic acids (PNA) with high specific activity. Synthesis of roseophilin via Wittig/aldol methodology.
Complexity	386
Covalently-Bonded Unit Count	2
Exact Mass	456.085g/mol
Heavy Atom Count	28
Isomeric SMILES	C1=CC=C(C=C1)[P+](CCCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
Monoisotopic Mass	456.085g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	37.3A^2

Q&A

What is the CAS number of the compound (5-Carboxypentyl)triphenylphosphonium bromide?

The CAS number is 50889-29-7.

What is the Canonical SMILES representation of (5-Carboxypentyl)triphenylphosphonium bromide?

C1=CC=C(C=C1)[P+](CCCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]

What is the molecular weight of (5-Carboxypentyl)triphenylphosphonium bromide?

The molecular weight is 457.3g/mol.

What is the Monoisotopic Mass of (5-Carboxypentyl)triphenylphosphonium bromide?

The Monoisotopic Mass is 456.08538.

How many Heavy Atoms are present in the molecular structure of (5-Carboxypentyl)triphenylphosphonium bromide?

There are 28 Heavy Atoms.

How many Rotatable Bonds are there in (5-Carboxypentyl)triphenylphosphonium bromide?

There are 9 Rotatable Bonds.

What is the InChIKey for (5-Carboxypentyl)triphenylphosphonium bromide?

The InChIKey is JUWYRPZTZSWLCY-UHFFFAOYSA-N.

What are some Depositor-Supplied Synonyms for (5-Carboxypentyl)triphenylphosphonium bromide?

Some synonyms include (5-carboxypentyl)(triphenyl)phosphonium bromide, 5-Carboxypentyltriphenylphosphonium Bromide, etc.

How many Hydrogen Bond Acceptor Counts are there in the molecule of (5-Carboxypentyl)triphenylphosphonium bromide?

There are 3 Hydrogen Bond Acceptor Counts.

What is the IUPAC name of (5-Carboxypentyl)triphenylphosphonium bromide?

The IUPAC name is 5-carboxypentyl(triphenyl)phosphanium;bromide.