ML 154

CAT: 0127-BUP03788-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03788-02Size:10 mg

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CAS Number

1345964-89-7

Purity

=98%

Smiles

CC1=C(P(C2=CC=CC=C2)(C3=CC=CC=C3)=S)[N+]4=CC=CC=C4N1C/C([H])=C([H])/C5=CC=CC=C5.[Br-]

Chemical Information

3-(Diphenylphosphinothioyl)-2-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]imidazo[1,2-a]pyridiniumbromide

CAS Number	1345964-89-7
PubChem CID	46930969
IUPAC Name	[2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-lambda5-phosphane bromide
Molecular Formula	C29H26BrN2PS
Molecular Weight	545.5
Topological Polar Surface Area	41.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	34
Formal Charge	0
Complexity	668

SMILES

CC1=C([N+]2=CC=CC=C2N1C/C=C/C3=CC=CC=C3)P(=S)(C4=CC=CC=C4)C5=CC=CC=C5.[Br-]

InChI

InChI=1S/C29H26N2PS.BrH/c1-24-29(32(33,26-17-7-3-8-18-26)27-19-9-4-10-20-27)31-22-12-11-21-28(31)30(24)23-13-16-25-14-5-2-6-15-25;/h2-22H,23H2,1H3;1H/q+1;/p-1/b16-13+;

InChIKey

CJAQCMBWGUOBIX-ZUQRMPMESA-M

Chemical Structure

2D Structure

CAS: 1345964-89-7

CID: 46930969

Formula: C29H26BrN2PS

MW: 545.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	545.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	544.07377
Monoisotopic Mass	544.07377
Topological Polar Surface Area	41.1 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	668
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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