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874194-58-8 | 3H-Indolium, 1-[(4-carboxyphenyl)methyl]-2,3,3-trimethyl-, chloride
CAS No: 874194-58-8 Catalog No: AG004MYC MDL No:
Product Description
Catalog Number:
AG004MYC
Chemical Name:
3H-Indolium, 1-[(4-carboxyphenyl)methyl]-2,3,3-trimethyl-, chloride
CAS Number:
874194-58-8
Molecular Formula:
C19H20ClNO2
Molecular Weight:
329.8206
IUPAC Name:
4-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]benzoic acid;chloride
InChI:
InChI=1S/C19H19NO2.ClH/c1-13-19(2,3)16-6-4-5-7-17(16)20(13)12-14-8-10-15(11-9-14)18(21)22;/h4-11H,12H2,1-3H3;1H
InChI Key:
NSYRGACRGFRWKH-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)C[N+]1=C(C)C(c2c1cccc2)(C)C.[Cl-]
Properties
Complexity:
472
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.118g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
329.824g/mol
Monoisotopic Mass:
329.118g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
40.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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