Tetraxetan

Catalog Number	ACM60239181-2
CAS	60239-18-1
Structure
Synonyms	1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid
IUPAC Name	2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular Weight	404.42
Molecular Formula	C16H28N4O8
Canonical SMILES	C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChI	WDLRUFUQRNWCPK-UHFFFAOYSA-N
InChI Key	InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
Boiling Point	701.6±60.0 °C(Predicted)
Melting Point	267 °C
Purity	95%+
Appearance	Solid
EC Number	611-959-5
Exact Mass	404.19071386
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	4
Monoisotopic Mass	404.19071386
Rotatable Bond Count	8
Topological Polar Surface Area	162 Ų