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74667-85-9 | 10-(2-Aminoethylamino)-8-methylsulfonyl-10,11-dihydrodibenzo(b,f)thiepin dipicrate
CAS No: 74667-85-9 Catalog No: AG005IHJ MDL No:
Product Description
Catalog Number:
AG005IHJ
Chemical Name:
10-(2-Aminoethylamino)-8-methylsulfonyl-10,11-dihydrodibenzo(b,f)thiepin dipicrate
CAS Number:
74667-85-9
Molecular Formula:
C29H26N8O16S2
Molecular Weight:
806.6907
IUPAC Name:
N'-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine;2,4,6-trinitrophenol
InChI:
InChI=1S/C17H20N2O2S2.2C6H3N3O7/c1-23(20,21)13-6-7-17-14(11-13)15(19-9-8-18)10-12-4-2-3-5-16(12)22-17;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-7,11,15,19H,8-10,18H2,1H3;2*1-2,10H
InChI Key:
RCXGIFWEOBTVHF-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.NCCNC1Cc2ccccc2Sc2c1cc(cc2)S(=O)(=O)C
Properties
Complexity:
783
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
806.091g/mol
Formal Charge:
0
Heavy Atom Count:
55
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
806.687g/mol
Monoisotopic Mass:
806.091g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
421A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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