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14696-39-0 | 1,1'-DIETHYL-3,3,3',3'-TETRAMETHYLINDOCARBOCYANINE IODIDE
CAS No: 14696-39-0 Catalog No: AG00ADRB MDL No:MFCD22573598
Product Description
Catalog Number:
AG00ADRB
Chemical Name:
1,1'-DIETHYL-3,3,3',3'-TETRAMETHYLINDOCARBOCYANINE IODIDE
CAS Number:
14696-39-0
Molecular Formula:
C27H33IN2
Molecular Weight:
512.4688
MDL Number:
MFCD22573598
IUPAC Name:
1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;iodide
InChI:
InChI=1S/C27H33N2.HI/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;/h9-19H,7-8H2,1-6H3;1H/q+1;/p-1
InChI Key:
LGRNGKUSEZTBMB-UHFFFAOYSA-M
SMILES:
CCN1c2ccccc2C(/C/1=C\C=C\C1=[N+](CC)c2c(C1(C)C)cccc2)(C)C.[I-]
Properties
Complexity:
650
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
512.169g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
512.479g/mol
Monoisotopic Mass:
512.169g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
6.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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