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Reference substances

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IUPAC name:
4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-1-yl]vinyl]-1,1-dimethyl-benzo[e]indol-3-ium-3-yl]butane-1-sulfonate

Inventory

CAS number:
2151868-08-3
Synonyms
Names:
4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]inden-1-yl]vinyl]-1,1-dimethyl-benzo[e]indol-3-ium-3-yl]butane-1-sulfonate

Molecular and structural information

Molecular formula:
C49 H49 Cl N2 O6 S2
Molecular weight:
ca. 861.519
SMILES notation:
CC1(c2c3ccccc3ccc2[N+](=C1/C=C/C4=C(/C(=C/C=C/5C(c6c7ccccc7ccc6N5CCCCS(=O)(=O)O)(C)C)/c8c4cccc8)Cl)CCCCS(=O)(=O)[O-])C
InChl:
InChI=1S/C49H49ClN2O6S2/c1-48(2)43(51(29-11-13-31-59(53,54)55)41-25-21-33-15-5-7-17-35(33)45(41)48)27-23-39-37-19-9-10-20-38(37)40(47(39)50)24-28-44-49(3,4)46-36-18-8-6-16-34(36)22-26-42(46)52(44)30-12-14-32-60(56,57)58/h5-10,15-28H,11-14,29-32H2,1-4H3,(H-,53,54,55,56,57,58)
Structural formula:
Chemical structure

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