2,2',2'',2'''-(trans-Cyclohexane-1,2-diylbis(azanetriyl))tetraacetic acid hydrate

Catalog Number	ACM125572954-1
CAS	125572-95-4
Structure
Synonyms	trans-1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid monohydrate
IUPAC Name	2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;hydrate
Molecular Weight	364.35
Molecular Formula	C14H24N2O9
Canonical SMILES	C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.O
InChI	VASZYFIKPKYGNC-DHTOPLTISA-N
InChI Key	InChI=1S/C14H22N2O8.H2O/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1H2/t9-,10-;/m1./s1
Melting Point	213-216 °C-lit.
Purity	98%
Appearance	White crystalline powder
Exact Mass	364.14818035
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	5
Isomeric SMILES	C1CC[C@H]([C@@H](C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.O
Monoisotopic Mass	364.14818035
Rotatable Bond Count	10
Topological Polar Surface Area	157 Ų