DIOLEOYL EDETOLMONIUM METHOSULFATE

Details

Stereochemistry	MIXED
Molecular Formula	C51H99N2O6.CH3O4S
Molecular Weight	947.439
Optical Activity	UNSPECIFIED
Defined Stereocenters	0 / 5
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure of DIOLEOYL EDETOLMONIUM METHOSULFATE

Structure Search

SMILES

COS([O-])(=O)=O.CCCCCCCC\C=C/CCCCCCCC(=O)OC(C)CN(CC[N+](C)(CC(C)O)CC(C)OC(=O)CCCCCCC\C=C/CCCCCCCC)CC(C)O

InChI

InChIKey=UBRONROYHPKBIP-PBAYCENZSA-M

InChI=1S/C51H99N2O6.CH4O4S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-50(56)58-48(5)43-52(42-46(3)54)40-41-53(7,44-47(4)55)45-49(6)59-51(57)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2;1-5-6(2,3)4/h22-25,46-49,54-55H,8-21,26-45H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1/b24-22-,25-23-;

HIDE SMILES / InChI

Molecular Formula	CH3O4S
Molecular Weight	111.097
Charge	-1
Count

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

Molecular Formula	C51H99N2O6
Molecular Weight	836.3416
Charge	1
Count

Stereochemistry	MIXED
Additional Stereochemistry	No
Defined Stereocenters	0 / 5
E/Z Centers	2
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 19:10:01 GMT 2023` Edited by `admin` on `Sat Dec 16 19:10:01 GMT 2023`
Record UNII	AKH18GGW2E
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DIOLEOYL EDETOLMONIUM METHOSULFATE

Official Name

English

1-PROPANAMINIUM, 2-HYDROXY-N-(2-((2-HYDROXYPROPYL)(2-((1-OXO-9-OCTADECEN-1-YL)OXY)PROPYL)AMINO)ETHYL)-N-METHYL-N-(2-((1-OXO-9-OCTADECEN-1-YL)OXY)PROPYL)-, METHYL SULFATE (1:1)

Systematic Name

English

2-HYDROXY-N-(2-((2-HYDROXYPROPYL)(2-(OLEOYLOXY)PROPYL)AMINO)ETHYL)-N-METHYL-N-(2-(OLEOYLOXY)PROPYL)PROPAN-1-AMINIUM METHYL SULFATE

Common Name

English

DIOLEOYL EDETOLMONIUM METHOSULFATE [INCI]

Common Name

English

Code System Code Type Description

FDA UNII

AKH18GGW2E

Created by admin on Sat Dec 16 19:10:01 GMT 2023 , Edited by admin on Sat Dec 16 19:10:01 GMT 2023

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PUBCHEM

86278238

Created by admin on Sat Dec 16 19:10:01 GMT 2023 , Edited by admin on Sat Dec 16 19:10:01 GMT 2023

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CAS

111030-96-7

Created by admin on Sat Dec 16 19:10:01 GMT 2023 , Edited by admin on Sat Dec 16 19:10:01 GMT 2023

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EPA CompTox

DTXSID201021227

Created by admin on Sat Dec 16 19:10:01 GMT 2023 , Edited by admin on Sat Dec 16 19:10:01 GMT 2023

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