5-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 5-ISOTHIOCYANATORHODAMINE B

Structure Search

SMILES

[Cl-].CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(C=C3O2)=[N+](CC)CC)C4=C(C=CC(=C4)N=C=S)C(O)=O

InChI

InChIKey=RYLAWIGBNPYOMN-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)25-15-19(30-18-36)9-12-22(25)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 21:48:54 GMT 2025` Edited by `admin` on `Mon Mar 31 21:48:54 GMT 2025`
Record UNII	KXH3PZ1F27
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

XANTHYLIUM, 9-(2-CARBOXY-5-ISOTHIOCYANATOPHENYL)-3,6-BIS(DIETHYLAMINO)-, CHLORIDE (1:1)

Preferred Name

English

5-ISOTHIOCYANATORHODAMINE B

Common Name

English

Code System Code Type Description

CAS

122766-61-4

Created by admin on Mon Mar 31 21:48:54 GMT 2025 , Edited by admin on Mon Mar 31 21:48:54 GMT 2025

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FDA UNII

KXH3PZ1F27

Created by admin on Mon Mar 31 21:48:54 GMT 2025 , Edited by admin on Mon Mar 31 21:48:54 GMT 2025

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PUBCHEM

44720175

Created by admin on Mon Mar 31 21:48:54 GMT 2025 , Edited by admin on Mon Mar 31 21:48:54 GMT 2025

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