1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate

HCID 57719

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 100310-91-6
Standard SMILES: CC[NH+](CC)CCSCCC1(C)Oc2ccccc2O1.O=C([O-])CC(CO)(C(=O)O)C(=O)O
InChIKey: HWXJIHXVEQIDST-UHFFFAOYSA-N
Molecular formula: C22H33NO9S
Average molar mass: 487.6 g/mol
Monoisotopic mass: 487.1876028

Names & identifiers

Preferred name: 1,3-Benzodioxole, 2-(2-(2-(diethylamino)ethylthio)ethyl)-2-methyl-, citrate
IUPAC: 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[2-(2-methyl-1,3-benzodioxol-2-yl)ethylsulfanyl]ethyl]azanium

Names & synonyms

1,3-BENZODIOXOLE, 2-(2-(2-(DIETHYLAMINO)ETHYLTHIO)ETHYL)-2-METHYL-, CITRATE100310-91-62-(2-(2-(Diethylamino)ethylthio)ethyl)-2-methyl-1,3-benzodioxole citrateDTXSID50143138RefChem:217845DTXCID7065629N,N-Diethyl-2-{[2-(2-methyl-2H-1,3-benzodioxol-2-yl)ethyl]sulfanyl}ethan-1-aminium 3,3-dicarboxy-4-hydroxybutanoate

Database identifiers

CAS: 100310-91-6
PubChem CID: 57719
DTXSID: DTXSID50143138

Properties

Computed structural properties

Topological polar surface area: 183 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 12
Heavy atoms: 33
Formal charge: 0
Complexity: 494

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…