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83950-25-8 | 3-[(1,3-DIHYDRO-1,3,3-TRIMETHYL-2H-INDOL-2-YLIDENE)ETHYLIDENE]-9-ETHYL-3H-CARBAZOLIUM DIHYDROGEN PHOSPHONATE
CAS No: 83950-25-8 Catalog No: AG0052SD MDL No:
Product Description
Catalog Number:
AG0052SD
Chemical Name:
3-[(1,3-DIHYDRO-1,3,3-TRIMETHYL-2H-INDOL-2-YLIDENE)ETHYLIDENE]-9-ETHYL-3H-CARBAZOLIUM DIHYDROGEN PHOSPHONATE
CAS Number:
83950-25-8
Molecular Formula:
C27H30N2O3P+
Molecular Weight:
461.5125
IUPAC Name:
dihydrogen phosphate;9-ethyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]carbazole
InChI:
InChI=1S/C27H27N2.H3O4P/c1-5-29-23-12-8-6-10-20(23)21-18-19(14-16-24(21)29)15-17-26-27(2,3)22-11-7-9-13-25(22)28(26)4;1-5(2,3)4/h6-18H,5H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1
InChI Key:
JYPUSZLRQPEFPP-UHFFFAOYSA-M
SMILES:
OP(=O)O.CC[N+]1=c2ccc(=CC=C3N(C)c4c(C3(C)C)cccc4)cc2c2c1cccc2
EC Number:
281-476-9
Properties
Complexity:
724
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
476.186g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
476.513g/mol
Monoisotopic Mass:
476.186g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
88.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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