Ketone, 1-(2-(diethylamino)ethyl)pyrrol-2-yl 3-pyridyl, citrate

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Basic information

CAS: 6906-93-0
Standard SMILES: CC[NH+](CC)CCn1cccc1C(=O)c1cccnc1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIKey: IYRYMYRUJQKSHK-UHFFFAOYSA-N
Molecular formula: C22H29N3O8
Average molar mass: 463.5 g/mol
Monoisotopic mass: 463.19546489

Names & identifiers

Preferred name: Ketone, 1-(2-(diethylamino)ethyl)pyrrol-2-yl 3-pyridyl, citrate
IUPAC: 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-[2-(pyridine-3-carbonyl)pyrrol-1-yl]ethyl]azanium

Names & synonyms

KETONE, 1-(2-(DIETHYLAMINO)ETHYL)PYRROL-2-YL 3-PYRIDYL, CITRATE6906-93-0DTXSID102191213-((1-(2-(Diethylamino)ethyl)-2-pyrrolyl)carbonyl)pyridine citrateRefChem:350372DTXCID30141612N,N-Diethyl-2-[2-(pyridine-3-carbonyl)-1H-pyrrol-1-yl]ethan-1-aminium 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate

Database identifiers

CAS: 6906-93-0
PubChem CID: 23343
DTXSID: DTXSID10219121

Properties

Computed structural properties

Topological polar surface area: 174 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 9
Rotatable bonds: 11
Heavy atoms: 33
Formal charge: 0
Complexity: 526

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Compound notes

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