DIOLEOYLISOPROPYL DIMONIUM METHOSULFATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C44H84NO4.CH3O4S
Molecular Weight	802.239
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 3
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure of DIOLEOYLISOPROPYL DIMONIUM METHOSULFATE

Structure Search

SMILES

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

InChI

InChIKey=CECUQQKWMXGFQV-FMDBRRIVSA-M

InChI=1S/C44H84NO4.CH4O4S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(46)48-41(3)39-45(5,6)40-42(4)49-44(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;1-5-6(2,3)4/h21-24,41-42H,7-20,25-40H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b23-21-,24-22-;/t41-,42+;

HIDE SMILES / InChI

Molecular Formula	C44H84NO4
Molecular Weight	691.1421
Charge	1
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	2 / 3
E/Z Centers	2
Optical Activity	UNSPECIFIED

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

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:12:40 GMT 2025` Edited by `admin` on `Mon Mar 31 23:12:40 GMT 2025`
Record UNII	YOI7EU4P4G
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DIOLEOYLISOPROPYL DIMONIUM METHOSULFATE

Official Name

English

1-PROPANAMINIUM, 2-HYDROXY-N-(2-HYDROXYPROPYL)-N,N-DIMETHYL-, DIESTERS WITH VEGETABLE OIL FATTY ACIDS, ME SULFATES (SALTS)

Preferred Name

English

1-PROPANAMINIUM, N,N-DIMETHYL-2-((1-OXO-9-OCTADECENYL)OXY)-N-(2-((1-OXO-9-OCTADECENYL)OXY)PROPYL)-, (Z,Z)-, METHYL SULFATE

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID201021239