CAS 53282-28-3

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Also known as: 53282-28-3, ((2e,4e)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dien-1-yl)triphenylphosphonium chloride, [(2e,4e)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium;chloride, (e,e)-(3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-2,4-dienyl)triphenylphosphonium chloride, Phosphonium,[(2e,4e)-3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienyl]triphenyl-, chloride, Einecs 258-461-0

Molecular Formula

C₃₃H₃₈ClP

Molecular Weight

501.1 g/mol

InChI Key

CWNBBYCRJLETKC-IUKQBHTCSA-M

1 2D Structure

CAS 53282-28-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium;chloride

2.1.2 InChI

InChI=1S/C33H38P.ClH/c1-27(22-23-32-28(2)15-14-25-33(32,3)4)24-26-34(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31;/h5-13,16-24H,14-15,25-26H2,1-4H3;1H/q+1;/p-1/b23-22+,27-24+;

2.1.3 InChI Key

CWNBBYCRJLETKC-IUKQBHTCSA-M

2.1.4 Canonical SMILES

CC1=C(C(CCC1)(C)C)C=CC(=CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C.[Cl-]

2.1.5 Isomeric SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 53282-28-3

2. ((2e,4e)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dien-1-yl)triphenylphosphonium Chloride

3. [(2e,4e)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium;chloride

4. (e,e)-(3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-2,4-dienyl)triphenylphosphonium Chloride

5. Phosphonium,[(2e,4e)-3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienyl]triphenyl-, Chloride

6. Einecs 258-461-0

7. Schembl7854345

8. ((2e,4e)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dien-1-yl)triphenylphosphoniumchloride

9. [(2e,4e)-3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienyl] (triphenyl)phosphonium Chloride

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₃₈ClP
Molecular Weight	501.1 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	7
Exact Mass	500.2399659 g/mol
Monoisotopic Mass	500.2399659 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	687
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2