Registration Dossier

Diss Factsheets

Reference substances

Reference substances

Currently viewing:
IUPAC name:
4-(2-{(E)-2-[(1E)-1-{(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-1,3-dihydro-2H-benzo[e]indol-2-ylidene]ethylidene}-2-{methyl[(trifluoromethyl)sulfonyl]amino}-1H-inden-3-yl]vinyl}-1,1-dimethyl-1H-benzo[e]indolium-3-yl)butane-1-sulfonate compound with N,N-diethylethanamine (1:1)

Inventory

CAS number:
1770781-13-9
Synonyms
Names:
N,N-diethylethanamine; 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[methyl(trifluoromethylsulfonyl)amino]inden-1-yl]vinyl]-1,1-dimethyl-benzo[e]indol-3-ium-3-yl]butane-1-sulfonate

Molecular and structural information

Molecular formula:
C51 H52 F3 N3 O8 S3 . C6 H15 N
Molecular weight:
ca. 1 089.37
SMILES notation:
CCN(CC)CC.CC1(c2c3ccccc3ccc2[N+](=C1/C=C/C4=C(/C(=C/C=C/5\C(c6c7ccccc7ccc6N5CCCCS(=O)(=O)O)(C)C)/c8c4cccc8)N(C)S(=O)(=O)C(F)(F)F)CCCCS(=O)(=O)[O-])C
InChl:
InChI=1S/C51H52F3N3O8S3.C6H15N/c1-49(2)44(56(30-12-14-32-66(58,59)60)42-26-22-34-16-6-8-18-36(34)46(42)49)28-24-40-38-20-10-11-21-39(38)41(48(40)55(5)68(64,65)51(52,53)54)25-29-45-50(3,4)47-37-19-9-7-17-35(37)23-27-43(47)57(45)31-13-15-33-67(61,62)63;1-4-7(5-2)6-3/h6-11,16-29H,12-15,30-33H2,1-5H3,(H-,58,59,60,61,62,63);4-6H2,1-3H3
Structural formula:
Chemical structure

Related substances