cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C30H30CdN4O4 — CID 87265235

IUPACcadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)O.[Cd]
InChIInChI=1S/C30H30N4O4.Cd/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38);/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;
InChIKeyVKTLNCKNKKNTFD-RWRCOHKGSA-N
MW623.01 g/mol
LogP6.52
Rot. Bonds6

About cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 87265235) has the molecular formula C30H30CdN4O4 and a molecular weight of 623.01 g/mol. Its IUPAC name is cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Namecadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
PubChem CID87265235
Molecular FormulaC30H30CdN4O4
Molecular Weight623.01 g/mol
Exact Mass624.13
IUPAC Namecadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)O.[Cd]
InChIInChI=1S/C30H30N4O4.Cd/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38);/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;
InChIKeyVKTLNCKNKKNTFD-RWRCOHKGSA-N
XLogP6.52
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.01
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 87265235) is cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)O.[Cd].
What is the InChIKey of cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is VKTLNCKNKKNTFD-RWRCOHKGSA-N. The full InChI is InChI=1S/C30H30N4O4.Cd/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38);/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;.
What are the key properties of cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?
cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 623.01 g/mol, XLogP of 6.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium;3-[18-(2-carboxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 87265235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).