CAS
6946-10-7 Purity
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6946-10-7 Purity
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Coproporphyrin i dihydrochloride
CAS
69477-27-6
Catalog Number
ACM69477276
Category
Other Products
Molecular Weight
727.63
Molecular Formula
C36H40Cl2N4O8
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Specification
Synonyms
21H,23H-Porphine-2,7,12,17-tetrapropanoicacid, 3,8,13,18-tetramethyl-, hydrochloride (1:2); Coproporphyrin I dihydrochloride; MFCD00013469; CTK2F6131; 69477-27-6; Coproporphyrin I dihydrochloride (synthetic);
IUPAC Name
3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride;
Canonical SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O)CCC(=O)O.Cl.Cl;
InChI
InChI=1S/C36H38N4O8.2ClH/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;;/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);2*1H;
InChI Key
QZFMPEREASVDBB-UHFFFAOYSA-N;
Storage
−20°C
Complexity
1170
Covalently-Bonded Unit Count
3
Exact Mass
726.222g/mol
H-Bond Acceptor
10
H-Bond Donor
8
Heavy Atom Count
50
Monoisotopic Mass
726.222g/mol
Rotatable Bond Count
12
Topological Polar Surface Area
207A^2
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