Chlorophyllins, copper-sodium

Catalog Number	ACM97659671-2
CAS	97659-67-1
Structure
Synonyms	CI 75810;Chlorophyllin sodium copper salt;C.I. Natural Green 3
Molecular Weight	736.1
Molecular Formula	C34H27CuN4Na3O7
Canonical SMILES	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)[O-])C(C4=O)C(=O)[O-])C)C(=O)[O-].[Na+].[Na+].[Na+].[Cu+2]
InChI	InChI=1S/C34H32N4O7.Cu.3Na/c1-6-16-13(3)19-10-20-14(4)18(8-9-25(39)40)30(37-20)28-29(34(44)45)32(41)26-15(5)21(38-31(26)28)11-23-17(7-2)27(33(42)43)24(36-23)12-22(16)35-19;/h6,10-12,14,18,29H,1,7-9H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43,44,45);/q;+2;3*+1/p-5/t14-,18-,29;/m0/s1
InChI Key	PZCRGWVRQHVKLF-XBCDHQIHSA-I
Purity	99%
Exact Mass	735.086879
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	0
Isomeric SMILES	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)[O-])C(C4=O)C(=O)[O-])C)C(=O)[O-].[Na+].[Na+].[Na+].[Cu+2]
Monoisotopic Mass	735.086879
Rotatable Bond Count	4
Topological Polar Surface Area	164 Ų