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83969-05-5 | 5-METHOXY-1,3,3-TRIMETHYL-2-[2-(1-METHYL-2-PHENYL-1H-INDOL-3-YL)VINYL]-3H-INDOLIUM DIHYDROGEN PHOSPHONATE
CAS No: 83969-05-5 Catalog No: AG004QJB MDL No:
Product Description
Catalog Number:
AG004QJB
Chemical Name:
5-METHOXY-1,3,3-TRIMETHYL-2-[2-(1-METHYL-2-PHENYL-1H-INDOL-3-YL)VINYL]-3H-INDOLIUM DIHYDROGEN PHOSPHONATE
CAS Number:
83969-05-5
Molecular Formula:
C29H32N2O4P+
Molecular Weight:
503.5491
IUPAC Name:
dihydrogen phosphate;5-methoxy-1,3,3-trimethyl-2-[(E)-2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium
InChI:
InChI=1S/C29H29N2O.H3O4P/c1-29(2)24-19-21(32-5)15-17-26(24)30(3)27(29)18-16-23-22-13-9-10-14-25(22)31(4)28(23)20-11-7-6-8-12-20;1-5(2,3)4/h6-19H,1-5H3;(H3,1,2,3,4)/q+1;/p-1
InChI Key:
PUABAUAVQPCTAH-UHFFFAOYSA-M
SMILES:
OP(=O)O.COc1ccc2c(c1)C(C)(C)C(=[N+]2C)C=Cc1c(c2ccccc2)n(c2c1cccc2)C
EC Number:
281-582-5
Properties
Complexity:
783
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
518.197g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
518.55g/mol
Monoisotopic Mass:
518.197g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
97.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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