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21035-85-8 | Thieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium, octahydro-2-oxo-1,3-bis(phenylmethyl)-, bromide (1:1)
CAS No: 21035-85-8 Catalog No: AG002KQ4 MDL No:
Product Description
Catalog Number:
AG002KQ4
Chemical Name:
Thieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium, octahydro-2-oxo-1,3-bis(phenylmethyl)-, bromide (1:1)
CAS Number:
21035-85-8
Molecular Formula:
C22H25BrN2OS
Molecular Weight:
445.4157
IUPAC Name:
3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one;bromide
InChI:
InChI=1S/C22H25N2OS.BrH/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;/h1-6,8-11,19-21H,7,12-16H2;1H/q+1;/p-1
InChI Key:
RLXRHLGEJDJGKC-UHFFFAOYSA-M
SMILES:
O=C1N(Cc2ccccc2)C2C(N1Cc1ccccc1)C[S+]1C2CCC1.[Br-]
EC Number:
244-161-7
Properties
Complexity:
514
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
444.087g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
445.419g/mol
Monoisotopic Mass:
444.087g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
24.6A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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