Benzoic acid, p-amino-, 2-((1-methylheptyl)amino)ethyl ester, citrate (3:1)

HCID 48909

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Basic information

CAS: 67031-51-0
Standard SMILES: CCCCCCC(C)[NH2+]CCOC(=O)c1ccc(N)cc1.O=C([O-])CC(CO)(C(=O)O)C(=O)O
InChIKey: KXADUILFVSZACA-UHFFFAOYSA-N
Molecular formula: C23H36N2O9
Average molar mass: 484.5 g/mol
Monoisotopic mass: 484.24208073

Names & identifiers

Preferred name: Benzoic acid, p-amino-, 2-((1-methylheptyl)amino)ethyl ester, citrate (3:1)
IUPAC: 2-(4-aminobenzoyl)oxyethyl-octan-2-ylazanium;3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate

Names & synonyms

p-Aminobenzoic acid 2-((1-methylheptyl)amino)ethyl ester citrate (3:1)BENZOIC ACID, p-AMINO-, 2-((1-METHYLHEPTYL)AMINO)ETHYL ESTER, CITRATE (3:1)67031-51-0RefChem:327885

Database identifiers

CAS: 67031-51-0
PubChem CID: 48909

Properties

Computed structural properties

Topological polar surface area: 204 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 10
Rotatable bonds: 15
Heavy atoms: 34
Formal charge: 0
Complexity: 500

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