3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
PubChem CID: 5318002
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid, iron(3+), chloride |
| Prediction Hob | 1.0 |
| Molecular Formula | C34H32ClFeN4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTIJJDXEELBZFS-UHFFFAOYSA-K |
| Fcsp3 | 0.2352941176470588 |
| Logs | -2.335 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.912 |
| Compound Name | 3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid, iron(3+), chloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 651.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 651.146 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 651.9 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25, , /h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42), 1H, /q, , +3/p-3 |
| Smiles | CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Cl-].[Fe+3] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients