(R)-(alpha-Cyano-4-methoxybenzyl)ammonium hydrogen (R-(R,R))-tartrate

HCID 6455259

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Basic information

CAS: 66116-55-0
Standard SMILES: COc1ccc([C@@H]([NH3+])C#N)cc1.O=C([O-])[C@H](O)[C@@H](O)C(=O)O
InChIKey: XXJYKFZKFAOUGR-NDAAPVSOSA-N
Molecular formula: C13H16N2O7
Average molar mass: 312.27 g/mol
Monoisotopic mass: 312.09575085

Names & identifiers

Preferred name: (R)-(alpha-Cyano-4-methoxybenzyl)ammonium hydrogen (R-(R*,R*))-tartrate
IUPAC: [(R)-cyano-(4-methoxyphenyl)methyl]azanium;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
English name: (R)-(alpha-cyano-4-methoxybenzyl)ammonium hydrogen [R-(R*,R*)]-tartrate
Molecular formula: C13H16N2O7
Molecular weight: 312.27534

Names & synonyms

EINECS 266-167-966116-55-0(R)-(alpha-Cyano-4-methoxybenzyl)ammonium hydrogen (R-(R*,R*))-tartrateDTXSID70216318NS00125335(R)-Cyano(4-methoxyphenyl)methanaminium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate[(R)-cyano-(4-methoxyphenyl)methyl]azanium(R)-(alpha-cyano-4-methoxybenzyl)ammonium hydrogen [R-(R*,R*)]-tartrate

Database identifiers

CAS: 66116-55-0
PubChem CID: 6455259
DTXSID: DTXSID70216318
EC Number: 266-167-9

Properties

Computed structural properties

Topological polar surface area: 179 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 323

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