Synonyms
1197922-04-5;(11bS)-2,6-Bis[bis[3,5-bis(trifluoromethyl)phenyl]hydroxymethyl]-3,5-dihydrospiro[4H-dinaphth[2,1-c:1',2'-e]azepine-4,4'-morpholinium] Bromide;DTXSID30659621;PUBCHEM_44597114;MFCD22581438;B3970;
IUPAC Name
[16'-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,4-oxazinan-4-ium-4,13'-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]-10'-yl]-bis[3,5-bis(trifluoromethyl)phenyl]methanol;bromide;
Molecular Weight
1354.818g/mol
Molecular Formula
C60H36BrF24NO3;
Canonical SMILES
C1COCC[N+]12CC3=C(C4=CC=CC=C4C=C3C(C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)(C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)O)C7=C(C2)C(=CC8=CC=CC=C87)C(C9=CC(=CC(=C9)C(F)(F)F)C(F)(F)F)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O.[Br-];
InChI
InChI=1S/C60H36F24NO3.BrH/c61-53(62,63)35-15-31(16-36(23-35)54(64,65)66)51(86,32-17-37(55(67,68)69)24-38(18-32)56(70,71)72)47-13-29-5-1-3-7-43(29)49-45(47)27-85(9-11-88-12-10-85)28-46-48(14-30-6-2-4-8-44(30)50(46)49)52(87,33-19-39(57(73,74)75)25-40(20-33)58(76,77)78)34-21-41(59(79,80)81)26-42(22-34)60(82,83)84;/h1-8,13-26,86-87H,9-12,27-28H2;1H/q+1;/p-1;
InChI Key
UVHZWWMJSAGSJH-UHFFFAOYSA-M;
Complexity
2030
Covalently-Bonded Unit Count
2
Exact Mass
1353.15g/mol
H-Bond Acceptor
28
H-Bond Donor
2
Heavy Atom Count
89
Monoisotopic Mass
1353.15g/mol
Rotatable Bond Count
6
Topological Polar Surface Area
49.7A^2
