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Reference substances

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General information

Inventory

EC number:
276-471-3
EC name:
2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]vinyl]-1,3,3-trimethyl-3H-indolium dihydrogen phosphate
CAS number:
72208-21-0

No inventory information available

Reference substance information

IUPAC name:
dihydrogen 2-[(E)-2-{4-[(2-cyanoethyl)(methyl)amino]phenyl}ethenyl]-1,3,3-trimethyl-3H-indol-1-ium phosphate
Synonyms
Names:
3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino] phenyl]ethenyl]-1,3,3-trimethyl-, phosphate (1:1)
3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, phosphate (1:1)
Identifier:
CAS number
72208-21-0
Identifier:
IUPAC name
2-(2-{4-[(2-cyanoethyl)(methyl)amino]phenyl}vinyl)-1,3,3-trimethyl-3H-indolium dihydrogen phosphate
Identifier:
other: Molecular formula
C23H26N3.H2O4P
Identifier:
other: SMILES notation
CN(CCC#N)c1ccc(\C=C\C2=[N+](C)c3ccccc3C2(C)C)cc1.[O-]P(=O)([O-])[O-]
Identifier:
other: InChl
InChI=1/C23H26N3.H3O4P/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;1-5(2,3)4/h5-6,8-15H,7,17H2,1-4H3;(H3,1,2,3,4)/q+1;/p-3
(E)-2-(4-((2-cyanoethyl)(methyl)amino)styryl)-1,3,3-trimethyl-3H-indolium dihydrogenphosphate

CAS information

CAS number:
72208-21-0

Molecular and structural information

Molecular formula:
C23H28N3O4P
Molecular weight:
ca. 441.46
SMILES notation:
[O-]P(=O)(O)O.N#CCCN(C)c1ccc(cc1)/C=C/C3=[N+](C)c2ccccc2C3(C)C
InChl:
InChI=1S/C23H26N3.H3O4P/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;1-5(2,3)4/h5-6,8-15H,7,17H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1
Structural formula:
Chemical structure