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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

Abenacianine

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 Formula	C₁₂₇H₁₄₅ClF₄N₁₀O₂₃S₅
Molecular Weight	2451.3 g/mol
XLogP3	19.2
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	30
Rotatable Bond Count	57
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	516
Heavy Atom Count	170
Formal Charge	0
Complexity	6200
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	7
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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