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79820-07-8 | 2-(1-HYDROXY-2-PHENYL-1-BENZYLETHYL)-1-METHYL-1-(2-THIENYLMETHYL)PYRRO LIDINIUM IODIDE
CAS No: 79820-07-8 Catalog No: AG005GZV MDL No:
Product Description
Catalog Number:
AG005GZV
Chemical Name:
2-(1-HYDROXY-2-PHENYL-1-BENZYLETHYL)-1-METHYL-1-(2-THIENYLMETHYL)PYRRO LIDINIUM IODIDE
CAS Number:
79820-07-8
Molecular Formula:
C25H30INOS
Molecular Weight:
519.4813
IUPAC Name:
2-[1-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-1-ium-2-yl]-1,3-diphenylpropan-2-ol;iodide
InChI:
InChI=1S/C25H30NOS.HI/c1-26(20-23-14-9-17-28-23)16-8-15-24(26)25(27,18-21-10-4-2-5-11-21)19-22-12-6-3-7-13-22;/h2-7,9-14,17,24,27H,8,15-16,18-20H2,1H3;1H/q+1;/p-1
InChI Key:
WOMRIBPCMKVQFD-UHFFFAOYSA-M
SMILES:
OC(C1CCC[N+]1(C)Cc1cccs1)(Cc1ccccc1)Cc1ccccc1.[I-]
Properties
Complexity:
465
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
519.109g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
519.485g/mol
Monoisotopic Mass:
519.109g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
48.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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