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36536-22-8 | 1,1',3,3,3',3'-HEXAMETHYLINDODICARBOCYANINE IODIDE
CAS No: 36536-22-8 Catalog No: AG00BYYM MDL No:MFCD00011949
Product Description
Catalog Number:
AG00BYYM
Chemical Name:
1,1',3,3,3',3'-HEXAMETHYLINDODICARBOCYANINE IODIDE
CAS Number:
36536-22-8
Molecular Formula:
C27H31IN2
Molecular Weight:
510.4529
MDL Number:
MFCD00011949
IUPAC Name:
(2E)-1,3,3-trimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole;iodide
InChI:
InChI=1S/C27H31N2.HI/c1-26(2)20-14-10-12-16-22(20)28(5)24(26)18-8-7-9-19-25-27(3,4)21-15-11-13-17-23(21)29(25)6;/h7-19H,1-6H3;1H/q+1;/p-1
InChI Key:
UANMYOBKUNUUTR-UHFFFAOYSA-M
SMILES:
CN1c2ccccc2C(/C/1=C\C=C\C=C\C1=[N+](C)c2c(C1(C)C)cccc2)(C)C.[I-]
EC Number:
253-091-6
NSC Number:
340302
Properties
Complexity:
689
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
510.153g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
510.463g/mol
Monoisotopic Mass:
510.153g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
6.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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