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IR-775 chloride

CAT: 0926-FI30641-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0926-FI30641-01Size:500 mg
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CAS Number
199444-11-6
Synonyms
2-[2-[2-Chloro-3-[2- (1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene) -ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,3,3-trimethyl-3H-indo lium chloride
MDL Number
MFCD03427067
Smiles
CC1 (C2=CC=CC=C2[N+] (=C1C=CC3=C (C (=CC=C4C (C5=CC=CC=C5N4C) (C) C) CCC3) Cl) C) C.[Cl-]
Molecular Formula
C32H36Cl2N2
Molecular Weight
519.55 g/mol
Controlled
No

Chemical Information

2-(2-(2-Chloro-3-(2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-ethylidene)-1-cyclohexen-1-yl)-ethenyl)-1,3,3-trimethyl-3H-indolium chloride
CAS Number199444-11-6
PubChem CID53424056
IUPAC Name2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride
Molecular FormulaC32H36Cl2N2
Molecular Weight519.5
Topological Polar Surface Area6.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count36
Formal Charge0
Complexity931
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4C)(C)C)CCC3)Cl)C)C.[Cl-]
InChI
InChI=1S/C32H36ClN2.ClH/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6;/h7-10,14-21H,11-13H2,1-6H3;1H/q+1;/p-1
InChIKey
BPSIJFMUSNMMAL-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 2-(2-(2-Chloro-3-(2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-ethylidene)-1-cyclohexen-1-yl)-ethenyl)-1,3,3-trimethyl-3H-indolium chloride
CAS: 199444-11-6
CID: 53424056
Formula: C32H36Cl2N2
MW: 519.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass518.2255545
Monoisotopic Mass518.2255545
Topological Polar Surface Area6.3 Ų
Heavy Atom Count36
Formal Charge0
Complexity931
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count3
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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