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2D Structure
Also known as: S8n62h5a5w, 2231255-31-3, Refchem:1075137, Abenacianine [inn], Abenacianine [who-dd], Abenacianine [usan]
Molecular Formula
C127H145ClF4N10O23S5
Molecular Weight
2451.3  g/mol
InChI Key
NSTNPRUQYXIYCN-WQLOVQMRSA-N
FDA UNII
S8N62H5A5W

Abenacianine is a small molecule drug. Abenacianine has a monoisotopic molecular weight of 2448.87 Da.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
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
2.1.2 InChI
InChI=1S/C127H145ClF4N10O23S5/c1-124(2)97-82-92(138(70-35-77-167(152,153)154)71-36-78-168(155,156)157)58-64-100(97)139(75-37-79-169(158,159)160)107(124)65-56-89-44-34-45-90(115(89)128)57-66-108-127(7,8)114-96-60-59-93(170(161,162)163)81-91(96)55-63-103(114)142(108)73-31-15-23-52-110(145)134-68-69-135-122(147)111-116(129)118(131)120(119(132)117(111)130)164-84-104(143)98(136-121(146)99(80-85-38-16-12-17-39-85)137-123(148)165-83-86-40-18-13-19-41-86)48-28-29-67-133-109(144)51-22-14-30-72-140-101-61-53-87-42-24-26-46-94(87)112(101)125(3,4)105(140)49-20-10-9-11-21-50-106-126(5,6)113-95-47-27-25-43-88(95)54-62-102(113)141(106)74-32-33-76-166(149,150)151/h9-13,16-21,24-27,38-43,46-47,49-50,53-66,81-82,98-99H,14-15,22-23,28-37,44-45,48,51-52,67-80,83-84H2,1-8H3,(H8-2,133,134,135,136,137,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/t98-,99-/m0/s1
2.1.3 InChI Key
NSTNPRUQYXIYCN-WQLOVQMRSA-N
2.2 Other Identifiers
2.2.1 UNII
S8N62H5A5W
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. S8n62h5a5w

2. 2231255-31-3

3. Refchem:1075137

4. Abenacianine [inn]

5. Abenacianine [who-dd]

6. Abenacianine [usan]

2.4 Create Date
2024-05-22
3 Chemical and Physical Properties
Molecular Weight 2451.3 g/mol
Molecular Formula C127H145ClF4N10O23S5
XLogP319.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count30
Rotatable Bond Count57
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area516
Heavy Atom Count170
Formal Charge0
Complexity6200
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count7
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1