3-((4-(8-CHLORO-5,6-DIHYDRO-11H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDIN-11-YLIDENE)PIPERIDIN-1-YL)METHYL)-1-(1,2-DICARBOXYETHYL)-5-METHYLPYRIDIN-1-IUM

Details

Stereochemistry	RACEMIC
Molecular Formula	C30H31ClN3O4
Molecular Weight	533.038
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	0
Charge	1

SHOW SMILES / InChI

Structure of 3-((4-(8-CHLORO-5,6-DIHYDRO-11H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDIN-11-YLIDENE)PIPERIDIN-1-YL)METHYL)-1-(1,2-DICARBOXYETHYL)-5-METHYLPYRIDIN-1-IUM

Structure Search

SMILES

CC1=C[N+](=CC(CN2CCC(CC2)=C3C4=CC=C(Cl)C=C4CCC5=CC=CN=C35)=C1)C(CC(O)=O)C(O)=O

InChI

InChIKey=TYEBSKZDBGHZPL-UHFFFAOYSA-O

InChI=1S/C30H30ClN3O4/c1-19-13-20(18-34(16-19)26(30(37)38)15-27(35)36)17-33-11-8-21(9-12-33)28-25-7-6-24(31)14-23(25)5-4-22-3-2-10-32-29(22)28/h2-3,6-7,10,13-14,16,18,26H,4-5,8-9,11-12,15,17H2,1H3,(H-,35,36,37,38)/p+1

HIDE SMILES / InChI

Molecular Formula	C30H30ClN3O4
Molecular Weight	532.03
Charge	0
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	0
Optical Activity	( + / - )

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 00:07:23 GMT 2025` Edited by `admin` on `Wed Apr 02 00:07:23 GMT 2025`
Record UNII	YR3L9PNX72
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3-((4-(8-CHLORO-5,6-DIHYDRO-11H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDIN-11-YLIDENE)PIPERIDIN-1-YL)METHYL)-1-(1,2-DICARBOXYETHYL)-5-METHYLPYRIDIN-1-IUM

Systematic Name

English

RUPATADINE FUMARATE IMPURITY A [EP IMPURITY]

Preferred Name

English

PYRIDINIUM, 3-((4-(8-CHLORO-5,6-DIHYDRO-11H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDIN-11-YLIDENE)-1-PIPERIDINYL)METHYL)-1-(1,2-DICARBOXYETHYL)-5-METHYL-, INNER SALT

Systematic Name

English

Code System Code Type Description

CAS

1354055-68-7

Created by admin on Wed Apr 02 00:07:23 GMT 2025 , Edited by admin on Wed Apr 02 00:07:23 GMT 2025

PRIMARY

PUBCHEM

56596976

Created by admin on Wed Apr 02 00:07:23 GMT 2025 , Edited by admin on Wed Apr 02 00:07:23 GMT 2025

PRIMARY

FDA UNII

YR3L9PNX72

Created by admin on Wed Apr 02 00:07:23 GMT 2025 , Edited by admin on Wed Apr 02 00:07:23 GMT 2025

PRIMARY

Related Record Type Details


					YR3L9PNX72

3-((4-(8-CHLORO-5,6-DIHYDRO-11H-BENZO(5,6)CYCLOHEPTA(1,2-B)PYRIDIN-11-YLIDENE)PIPERIDIN-1-YL)METHYL)-1-(1,2-DICARBOXYETHYL)-5-METHYLPYRIDIN-1-IUM

IONIC MOIETY

Related Record Type Details


					XJ6OT32M93

RUPATADINE FUMARATE

PARENT -> IMPURITY

Interaction Type:

CHROMATOGRAPHIC PURITY (HPLC/UV)

Qualification:

EP

Amount: