[5-(4-Methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadien-1-yl]triphenylphosphonium bromide

C₃₄H₃₆BrOPCAS 54757-44-7571.54 g/mol

Open in Covalent MOL file

Alkene Ether

Properties

Molecular formula: C₃₄H₃₆BrOP
Molar mass: 571.54 g/mol
Exact mass: 570.1687 Da
logP: 4.58Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 8
Double bonds: E, EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

54757-44-7

SMILES

CC1=CC(=C(C(=C1/C=C/C(=C/C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C)C)C)OC.[Br-]

InChIKey

HVRPZJVZGIMWFA-IUYYLYFZSA-M

InChI

InChI=1S/C34H36OP.BrH/c1-26(21-22-33-27(2)25-34(35-5)29(4)28(33)3)23-24-36(30-15-9-6-10-16-30,31-17-11-7-12-18-31)32-19-13-8-14-20-32;/h6-23,25H,24H2,1-5H3;1H/q+1;/p-1/b22-21+,26-23+;

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Names and synonyms

1 names

(5-(4-Methoxy-2,3,6-trimethylphenyl)-3-methylpenta-2,4-dien-1-yl)triphenylphosphonium bromide

Work with [5-(4-Methoxy-2,3,6-trimethylphenyl)-3-methyl-2,4-pentadien-1-yl]triphenylphosphonium bromide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(4-Methoxy-2,3,6-trimethylphenyl)-but-3-en-2-one54757-47-049 % similar Acitretin55079-83-946 % similar Etretinate54350-48-046 % similar 4-Methoxy-2,3,6-trimethylbenzaldehyde54344-92-239 % similar (3-Carbomethoxy-2-propenyl)triphenylphosphonium bromide2181-98-837 % similar Cinnamyltriphenylphosphonium bromide7310-74-933 % similar Allyltriphenylphosphonium bromide1560-54-932 % similar [(Methoxycarbonyl)methyl]triphenylphosphonium bromide1779-58-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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