3-[4,7-Bis(2-carboxyethyl)-1,4,7-triazonan-1-yl]propanoic acid

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Basic information

CAS: 112995-07-0
Standard SMILES: O=C(O)CCN1CCN(CCC(=O)O)CCN(CCC(=O)O)CC1
InChIKey: XTBYGWFSZYYULT-UHFFFAOYSA-N
Molecular formula: C15H27N3O6
Average molar mass: 345.39 g/mol
Monoisotopic mass: 345.18998559

Names & identifiers

Preferred name: 3-[4,7-Bis(2-carboxyethyl)-1,4,7-triazonan-1-yl]propanoic acid
IUPAC: 3-[4,7-bis(2-carboxyethyl)-1,4,7-triazonan-1-yl]propanoic acid

Names & synonyms

NSC6968663-[4,7-bis(2-carboxyethyl)-1,4,7-triazonan-1-yl]propanoic acid112995-07-01H-1,4,7-Triazonine-1,4,7-tripropanoic acid, hexahydro-1,4,7-Triazacyclononane-1,4,7-tripropionic acidSCHEMBL3973280CHEMBL1987000DTXSID90327859XTBYGWFSZYYULT-UHFFFAOYSA-NNSC-696866NCI60_034506N,N',N''-Tris(carboxyethyl)-1,4,7-triazacyclononane

Show more names

3,3',3''-(1,4,7-Triazonane-1,4,7-triyl)tripropanoic acid

Database identifiers

CAS: 112995-07-0
PubChem CID: 393905
DTXSID: DTXSID90327859
ChEMBL: CHEMBL1987000
Nikkaji: J1.750.895D

Properties

Computed structural properties

XLogP: -8.2
Topological polar surface area: 122 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 9
Rotatable bonds: 9
Heavy atoms: 24
Formal charge: 0
Complexity: 358

Related reactions

1 records

New reaction record

HRID 1935358As productuspto-grants-2002_05

Compound notes

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