Abenacianine

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C127H145ClF4N10O23S5
Molecular Weight	2451.335
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	7
Charge	0
Stereo Comments	Assumed E

SHOW SMILES / InChI

Structure Search

SMILES

CC1(C)\C(=C/C=C2\CCCC(\C=C\C3=[N+](CCCCCC(=O)NCCNC(=O)C4=C(F)C(F)=C(OCC(=O)[C@H](CCCCNC(=O)CCCCC[N+]5=C(\C=C\C=C\C=C\C=C6\N(CCCCS([O-])(=O)=O)C7=C(C8=CC=CC=C8C=C7)C6(C)C)C(C)(C)C9=C5C=CC%10=CC=CC=C9%10)NC(=O)[C@H](CC%11=CC=CC=C%11)NC(=O)OCC%12=CC=CC=C%12)C(F)=C4F)C%13=C(C%14=C(C=C%13)C=C(C=C%14)S([O-])(=O)=O)C3(C)C)=C2Cl)N(CCCS(O)(=O)=O)C%15=C1C=C(C=C%15)N(CCCS(O)(=O)=O)CCCS(O)(=O)=O

InChI

InChIKey=NSTNPRUQYXIYCN-WQLOVQMRSA-N

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

HIDE SMILES / InChI

Molecular Formula	C127H145ClF4N10O23S5
Molecular Weight	2451.335
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	7
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 11:06:38 GMT 2025` Edited by `admin` on `Wed Apr 02 11:06:38 GMT 2025`
Record UNII	S8N62H5A5W
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Abenacianine

Official Name

English

abenacianine [INN]

Preferred Name

English

1H-Benz[e]indolium, 2-[2-[3-[2-[5-[bis(3-sulfopropyl)amino]-1,3-dihydro-3,3-dimethyl-1-(3-sulfopropyl)-2H-indol-2-ylidene]ethylidene]-2-chloro-1-cyclohexen-1-yl]ethenyl]-3-[6-[[2-[[4-[[(3S)-7-[[6-[2-[7-[1,3-dihydro-1,1-dimethyl-3-(4-sulfobutyl)-2H-benz[e

Systematic Name

English

Code System Code Type Description

CAS

2231255-31-3