4-ISOTHIOCYANATORHODAMINE B

Details

Stereochemistry	ACHIRAL
Molecular Formula	C29H30N3O3S.Cl
Molecular Weight	536.085
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 4-ISOTHIOCYANATORHODAMINE B

Structure Search

SMILES

[Cl-].CCN(CC)C1=CC2=C(C=C1)C(C3=CC=C(C=C3C(O)=O)N=C=S)=C4C=CC(C=C4O2)=[N+](CC)CC

InChI

InChIKey=YVSWPCCVTYEEHG-UHFFFAOYSA-N

InChI=1S/C29H29N3O3S.ClH/c1-5-31(6-2)20-10-13-23-26(16-20)35-27-17-21(32(7-3)8-4)11-14-24(27)28(23)22-12-9-19(30-18-36)15-25(22)29(33)34;/h9-17H,5-8H2,1-4H3;1H

HIDE SMILES / InChI

Molecular Formula	C29H29N3O3S
Molecular Weight	499.624
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:47:07 GMT 2025` Edited by `admin` on `Mon Mar 31 22:47:07 GMT 2025`
Record UNII	2NQ85ER041
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

4-ISOTHIOCYANATORHODAMINE B

Common Name

English

XANTHYLIUM, 9-(2-CARBOXY-4-ISOTHIOCYANATOPHENYL)-3,6-BIS(DIETHYLAMINO)-, CHLORIDE (1:1)

Preferred Name

English

Code System Code Type Description

CAS

14696-19-6

Created by admin on Mon Mar 31 22:47:07 GMT 2025 , Edited by admin on Mon Mar 31 22:47:07 GMT 2025

PRIMARY

FDA UNII

2NQ85ER041

Created by admin on Mon Mar 31 22:47:07 GMT 2025 , Edited by admin on Mon Mar 31 22:47:07 GMT 2025

PRIMARY

PUBCHEM

12047801

Created by admin on Mon Mar 31 22:47:07 GMT 2025 , Edited by admin on Mon Mar 31 22:47:07 GMT 2025

PRIMARY