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27564-02-9 | 3H-Indolium, 5-chloro-2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, chloride (1:1)
CAS No: 27564-02-9 Catalog No: AG002U2V MDL No:
Product Description
Catalog Number:
AG002U2V
Chemical Name:
3H-Indolium, 5-chloro-2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, chloride (1:1)
CAS Number:
27564-02-9
Molecular Formula:
C23H25Cl2N3
Molecular Weight:
414.3707
IUPAC Name:
3-[4-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-N-methylanilino]propanenitrile;chloride
InChI:
InChI=1S/C23H25ClN3.ClH/c1-23(2)20-16-18(24)9-12-21(20)27(4)22(23)13-8-17-6-10-19(11-7-17)26(3)15-5-14-25;/h6-13,16H,5,15H2,1-4H3;1H/q+1;/p-1
InChI Key:
RJGCNXIGYJWDRB-UHFFFAOYSA-M
SMILES:
N#CCCN(c1ccc(cc1)C=CC1=[N+](C)c2c(C1(C)C)cc(cc2)Cl)C.[Cl-]
EC Number:
248-529-8
Properties
Complexity:
633
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
413.143g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
414.374g/mol
Monoisotopic Mass:
413.143g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
30A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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