1,5-diazacyclooctane-N-monoacetic acid
Basic information
- CAS
61040-13-9- Standard SMILES
Br.Br.Br.O=C(O)CN1/C=C\CNCCC1.O=C(O)CN1/C=C\CNCCC1- InChIKey
XFNSRKAFEZKHQM-TVNOWYORSA-N- Molecular formula
- C16H31Br3N4O4
- Average molar mass
- 583.2 g/mol
- Monoisotopic mass
- 579.98954
Names & identifiers
- Preferred name
- 1,5-diazacyclooctane-N-monoacetic acid
- IUPAC
- bis(2-[(6Z)-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-yl]acetic acid);trihydrobromide
Names & synonyms
1,5-Diazacyclooctane-N-monoacetic acid61040-13-91,5-Diazocine-1(2H)-acetic acid, hexahydro-, hydrobromide (2:3)RefChem:734552-[(6Z)-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-yl]acetic acid;trihydrobromide
Database identifiers
- CAS
61040-13-9- PubChem CID
- 6443573
Properties
Computed structural properties
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 180
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