Abenacianine
2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonate
Molecular Identity
Abenacianine
2-[(E)-2-[(3E)-3-[(2E)-2-[5-[bis(3-sulfopropyl)amino]-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3-[6-[2-[[4-[(3S)-7-[6-[2-[(1E,3E,5E,7E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoylamino]-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptoxy]-2,3,5,6-tetrafluorobenzoyl]amino]ethylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-7-sulfonate
PubChem CID: 171389998
2D Structure
Properties
C127H145ClF4N10O23S5
Molecular Formula
2451.30
Molecular Weight
g/mol
2449.8746
Exact Mass
Da
19.2
XLogP
Above Lipinski threshold
516
TPSA
May have limited oral absorption
8
H-Bond Donors
30
H-Bond Acceptors
6200
Complexity
SMILES
Canonical SMILES
SMILES: CC1(C2=C(C=CC(=C2)N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)N(C1=CC=C3CCCC(=C3Cl)C=CC4=[N+](C5=C(C4(C)C)C6=C(C=C5)C=C(C=C6)S(=O)(=O)[O-])CCCCCC(=O)NCCNC(=O)C7=C(C(=C(C(=C7F)F)OCC(=O)C(CCCCNC(=O)CCCCC[N+]8=C(C(C9=C8C=CC1=CC=CC=C19)(C)C)C=CC=CC=CC=C1C(C2=C(N1CCCCS(=O)(=O)[O-])C=CC1=CC=CC=C12)(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)F)F)CCCS(=O)(=O)O)CIsomeric SMILES
SMILES: CC\1(C2=C(C=CC(=C2)N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)N(/C1=C/C=C/3\CCCC(=C3Cl)/C=C/C4=[N+](C5=C(C4(C)C)C6=C(C=C5)C=C(C=C6)S(=O)(=O)[O-])CCCCCC(=O)NCCNC(=O)C7=C(C(=C(C(=C7F)F)OCC(=O)[C@H](CCCCNC(=O)CCCCC[N+]8=C(C(C9=C8C=CC1=CC=CC=C19)(C)C)/C=C/C=C/C=C/C=C/1\C(C2=C(N1CCCCS(=O)(=O)[O-])C=CC1=CC=CC=C12)(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)F)F)CCCS(=O)(=O)O)CSynonyms(7)
AbenacianineS8N62H5A5W2231255-31-3RefChem:1075137abenacianine [INN]Abenacianine [WHO-DD]ABENACIANINE [USAN]
Data from PubChem (NCBI)
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