Nizaracianine triflutate
(2Z)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;2,2,2-trifluoroacetate
Molecular Identity
Nizaracianine triflutate
(2Z)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;2,2,2-trifluoroacetate
PubChem CID: 164888952
2D Structure
Properties
C53H67F3N4O11S2
Molecular Formula
1057.20
Molecular Weight
g/mol
1056.4200
Exact Mass
Da
224
TPSA
May have limited oral absorption
1
H-Bond Donors
15
H-Bond Acceptors
2070
Complexity
SMILES
Canonical SMILES
SMILES: CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC3=C(C(=CC=C4C(C5=C(N4CCC[N+](C)(C)C)C=CC(=C5)S(=O)(=O)[O-])(C)C)CCC3)OC6=CC=C(C=C6)CCC(=O)O)CCC[N+](C)(C)C)C.C(=O)(C(F)(F)F)[O-]Isomeric SMILES
SMILES: CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3=C(/C(=C/C=C\4/C(C5=C(N4CCC[N+](C)(C)C)C=CC(=C5)S(=O)(=O)[O-])(C)C)/CCC3)OC6=CC=C(C=C6)CCC(=O)O)CCC[N+](C)(C)C)C.C(=O)(C(F)(F)F)[O-]Synonyms(6)
Nizaracianine triflutate9FB8TLK3DLUNII-9FB8TLK3DL2412139-24-1CHEMBL60685153H-Indolium, 2-[2-[2-[4-(2-carboxyethyl)phenoxy]-3-[2-[1,3-dihydro-3,3-dimethyl-5-sulfo-1-[3-(trimethylammonio)propyl]-2H-indol-2-ylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfo-1-[3-(trimethylammonio)propyl]-, bis(inner salt), 2,2,2-trifluoroacetate (1:1)
Data from PubChem (NCBI)
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