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Basic information
- Standard SMILES
O=C(O)CN1CCN2CCCCCN(CC1)CCN(CC(=O)O)CC2- InChIKey
UPJIPCWEISIMQC-UHFFFAOYSA-N- Molecular formula
- C17H32N4O4
- Average molar mass
- 356.5 g/mol
- Monoisotopic mass
- 356.24235551
Names & identifiers
- Preferred name
- 2-[4-(Carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.5]heptadecan-10-yl]acetic acid
- IUPAC
- 2-[10-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.5]heptadecan-4-yl]acetic acid
Names & synonyms
NSC696847CHEMBL1976683NSC-6968472-[4-(carboxymethyl)-1,4,7,10-tetrazabicyclo[5.5.5]heptadecan-10-yl]acetic acidNCI60_0344871,4,7,10-Tetraazabicyclo[5.5.5]heptadecane-4,10-diacetic acid
Database identifiers
- PubChem CID
- 393887
- ChEMBL
CHEMBL1976683
Properties
Computed structural propertiesFilling in
- XLogP
- -4.4
- Topological polar surface area
- 87.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 381
Related reactions
0 records
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Compound notes
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