NERINDOCIANINE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C44H48N2O16S5.4H
Molecular Weight	1025.212
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	3
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H+].[H+].[H+].[H+].CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS([O-])(=O)=O)C4=CC=C(C=C4C3(C)C)S([O-])(=O)=O)=C2OC5=CC=C(C=C5)S([O-])(=O)=O)N(CCCCS([O-])(=O)=O)C6=CC=C(C=C16)S([O-])(=O)=O

InChI

InChIKey=FRMYEKPWHJAHIO-UHFFFAOYSA-N

InChI=1S/C44H52N2O16S5/c1-43(2)36-28-34(66(56,57)58)18-20-38(36)45(24-5-7-26-63(47,48)49)40(43)22-12-30-10-9-11-31(42(30)62-32-14-16-33(17-15-32)65(53,54)55)13-23-41-44(3,4)37-29-35(67(59,60)61)19-21-39(37)46(41)25-6-8-27-64(50,51)52/h12-23,28-29H,5-11,24-27H2,1-4H3,(H4-,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61)

HIDE SMILES / InChI

Molecular Formula	H
Molecular Weight	1.0079
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C44H48N2O16S5
Molecular Weight	1021.181
Charge	-4
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	3
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 02:59:28 GMT 2023` Edited by `admin` on `Sat Dec 16 02:59:28 GMT 2023`
Record UNII	1GZ5G85KVT
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NERINDOCIANINE

Official Name

English

IRDYE 800BK

Common Name

English

nerindocianine [INN]

Common Name

English

3H-INDOLIUM, 2-(2-(3-(2-(1,3-DIHYDRO-3,3-DIMETHYL-5-SULFO-1-(4-SULFOBUTYL)-2H-INDOL-2-YLIDENE)ETHYLIDENE)-2-(4-SULFOPHENOXY)-1-CYCLOHEXEN-1-YL)ETHENYL)-3,3-DIMETHYL-5-SULFO-1-(4-SULFOBUTYL)-, INNER SALT

Systematic Name

English

2-{2-[3-{2-[3,3-Dimethyl-5-sulfo-1-(4-sulfobutyl)-1,3-dihydro-2H-indol-2-ylidene]ethylidene}-2-(4-sulfophenoxy)cyclohex-1-en-1-yl]ethenyl}-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-3H-indolium inner salt

Common Name

English

NERINDOCIANINE [USAN]

Common Name

English

Code System Code Type Description

CAS

748120-01-6