Benzoic acid, 3,4,5-trimethoxy-, 2-((5-bromopentyl)ethylamino)ethyl ester, oxalate

HCID 41007

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Basic information

CAS: 54112-86-6
Standard SMILES: CC[NH+](CCCC(C)Br)CCOC(=O)c1cc(OC)c(OC)c(OC)c1.O=C([O-])C(=O)O
InChIKey: JHQWBFZNLAQGIA-UHFFFAOYSA-N
Molecular formula: C21H32BrNO9
Average molar mass: 522.4 g/mol
Monoisotopic mass: 521.12604

Names & identifiers

Preferred name: Benzoic acid, 3,4,5-trimethoxy-, 2-((5-bromopentyl)ethylamino)ethyl ester, oxalate
IUPAC: 4-bromopentyl-ethyl-[2-(3,4,5-trimethoxybenzoyl)oxyethyl]azanium;2-hydroxy-2-oxoacetate

Names & synonyms

Benzoic acid, 3,4,5-trimethoxy-, 2-((5-bromopentyl)ethylamino)ethyl ester, oxalate54112-86-63,4,5-Trimethoxybenzoic acid 2-((5-bromopentyl)ethylamino)ethyl ester oxalateN-(5-Bromopentyl)-N-ethyl-N-(2-(3,4,5-trimethoxybenzoyloxy)ethyl)amine oxalateRefChem:326996

Database identifiers

CAS: 54112-86-6
PubChem CID: 41007

Properties

Computed structural properties

Topological polar surface area: 136 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 9
Rotatable bonds: 13
Heavy atoms: 32
Formal charge: 0
Complexity: 462

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