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

Details

Stereochemistry	ACHIRAL
Molecular Formula	C22H26ClN2.C2H3O2
Molecular Weight	412.952
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 3H-Indolium, 2-[2-[4-[(2-chloroethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, acetate

Structure Search

SMILES

CC([O-])=O.CN(CCCl)C1=CC=C(\C=C\C2=[N+](C)C3=C(C=CC=C3)C2(C)C)C=C1

InChI

InChIKey=GMIHMJDYWZDDEC-UHFFFAOYSA-M

InChI=1S/C22H26ClN2.C2H4O2/c1-22(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;1-2(3)4/h5-14H,15-16H2,1-4H3;1H3,(H,3,4)/q+1;/p-1

HIDE SMILES / InChI

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

Molecular Formula	C2H3O2
Molecular Weight	59.044
Charge	-1
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 `Sat Dec 16 12:26:18 GMT 2023` Edited by `admin` on `Sat Dec 16 12:26:18 GMT 2023`
Record UNII	LQ5F5X8VBB
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

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

Systematic Name

English

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

Systematic Name

English

Code System Code Type Description

ECHA (EC/EINECS)

276-537-1