2-(2-(4-((2-Chloroethyl)methylamino)phenyl)vinyl)-1,3,3-trimethyl-3H-indolium hemisulfate

Details

Stereochemistry	ACHIRAL
Molecular Formula	2C22H26ClN2.O4S
Molecular Weight	803.879
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure of 2-(2-(4-((2-Chloroethyl)methylamino)phenyl)vinyl)-1,3,3-trimethyl-3H-indolium hemisulfate

Structure Search

SMILES

[O-]S([O-])(=O)=O.CN(CCCl)C1=CC=C(\C=C\C2=[N+](C)C3=CC=CC=C3C2(C)C)C=C1.CN(CCCl)C4=CC=C(\C=C\C5=[N+](C)C6=CC=CC=C6C5(C)C)C=C4

InChI

InChIKey=AJSXYXQFLIXLSN-UHFFFAOYSA-L

InChI=1S/2C22H26ClN2.H2O4S/c2*1-22(2)19-7-5-6-8-20(19)25(4)21(22)14-11-17-9-12-18(13-10-17)24(3)16-15-23;1-5(2,3)4/h2*5-14H,15-16H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2

HIDE SMILES / InChI

Molecular Formula	O4S
Molecular Weight	96.063
Charge	-2
Count

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

Molecular Formula	C22H26ClN2
Molecular Weight	353.908
Charge	1
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 17:01:52 GMT 2025` Edited by `admin` on `Tue Apr 01 17:01:52 GMT 2025`
Record UNII	77F7333DJ5
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2-(2-(4-((2-Chloroethyl)methylamino)phenyl)vinyl)-1,3,3-trimethyl-3H-indolium sulphate (2:1)

Preferred Name

English

2-(2-(4-((2-Chloroethyl)methylamino)phenyl)vinyl)-1,3,3-trimethyl-3H-indolium hemisulfate

Systematic Name

English

3H-Indolium, 2-[2-[4-[(2-chloroethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, sulfate (2:1)

Systematic Name

English

2-(2-(4-((2-Chloroethyl)methylamino)phenyl)vinyl)-1,3,3-trimethyl-3H-indolium sulfate (2:1)

Systematic Name

English

Code System Code Type Description

ECHA (EC/EINECS)

286-177-7