3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)

C34H38CoN4O4 — CID 59884341

IUPAC3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)
SMILESCCCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)C(C(C)O)=C4C)c(C(C)O)c3C.[Co+2]
InChIInChI=1S/C34H39N4O4.Co/c1-8-9-22-16(2)24-12-26-18(4)33(20(6)39)31(37-26)14-27-19(5)34(21(7)40)30(38-27)13-25-17(3)23(10-11-32(41)42)29(36-25)15-28(22)35-24;/h12-15,20-21,39-40H,8-11H2,1-7H3,(H2-,35,36,37,38,41,42);/q-1;+2/p-1/b24-12-,25-13-,26-12-,27-14-,28-15-,29-15-,30-13-,31-14-;
InChIKeyLUVCEYKILGCDQI-WSZWTUOGSA-M
MW625.64 g/mol
LogP6.30
Rot. Bonds7

About 3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)

3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+) (PubChem CID 59884341) has the molecular formula C34H38CoN4O4 and a molecular weight of 625.64 g/mol. Its IUPAC name is 3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+).

Molecular Properties

Compound Name3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)
PubChem CID59884341
Molecular FormulaC34H38CoN4O4
Molecular Weight625.64 g/mol
Exact Mass625.22
IUPAC Name3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)
SMILESCCCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)C(C(C)O)=C4C)c(C(C)O)c3C.[Co+2]
InChIInChI=1S/C34H39N4O4.Co/c1-8-9-22-16(2)24-12-26-18(4)33(20(6)39)31(37-26)14-27-19(5)34(21(7)40)30(38-27)13-25-17(3)23(10-11-32(41)42)29(36-25)15-28(22)35-24;/h12-15,20-21,39-40H,8-11H2,1-7H3,(H2-,35,36,37,38,41,42);/q-1;+2/p-1/b24-12-,25-13-,26-12-,27-14-,28-15-,29-15-,30-13-,31-14-;
InChIKeyLUVCEYKILGCDQI-WSZWTUOGSA-M
XLogP6.30
TPSA131.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 26358
iron(2+);3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 4631008
3-[18-(2-carboxyethyl)-13-ethyl-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
CID 118704906
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 135564700
palladium(2+);3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 21129145
carbanide;3-[7,12-diethyl-18-(2-formyloxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;2-(8,13-diethyl-3,7,12,17-tetramethyl-18-propylporphyrin-22,24-diid-2-yl)ethyl formate;bis(iridium(3+))
CID 162169886
3-[18-(2-carboxyethyl)-8,13-bis(hydroxymethyl)-3,7,12,17-tetramethylporphyrin-22,23-diid-2-yl]propanoic acid;iron(3+);chloride
CID 86572614
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;manganese(2+)
CID 3468310
3-[12,17-bis(2-carboxyethyl)-8-[(2R)-2-hydroxy-2-(3-hydroxydioxiran-3-yl)ethyl]-3,7,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
CID 42626843
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+);chloride
CID 5318002
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+);nitroxyl anion
CID 131752228
zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid
CID 59972114

Frequently Asked Questions

What is the IUPAC name of 3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)?
The IUPAC name of 3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+) (CID 59884341) is 3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+).
What is the SMILES notation for 3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)?
The canonical SMILES for 3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+) is CCCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)O)c5C)C(C(C)O)=C4C)c(C(C)O)c3C.[Co+2].
What is the InChIKey of 3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)?
The InChIKey is LUVCEYKILGCDQI-WSZWTUOGSA-M. The full InChI is InChI=1S/C34H39N4O4.Co/c1-8-9-22-16(2)24-12-26-18(4)33(20(6)39)31(37-26)14-27-19(5)34(21(7)40)30(38-27)13-25-17(3)23(10-11-32(41)42)29(36-25)15-28(22)35-24;/h12-15,20-21,39-40H,8-11H2,1-7H3,(H2-,35,36,37,38,41,42);/q-1;+2/p-1/b24-12-,25-13-,26-12-,27-14-,28-15-,29-15-,30-13-,31-14-;.
What are the key properties of 3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)?
3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+) has a molecular weight of 625.64 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+) is sourced from PubChem (CID 59884341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).