sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury

C34H39HgN4NaO6 — CID 173140938

About sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury

sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury (PubChem CID 173140938) has the molecular formula C34H39HgN4NaO6 and a molecular weight of 823.29 g/mol. Its IUPAC name is sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury.

Molecular Properties

• Compound Name: sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury
• PubChem CID: 173140938
• Molecular Formula: C34H39HgN4NaO6
• Molecular Weight: 823.29 g/mol
• Exact Mass: 824.25
• IUPAC Name: sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury
• SMILES: CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)O)C(C)=C3CCC(=O)O.[H-].[Hg].[Na+]
• InChI: InChI=1S/C34H38N4O6.Hg.Na.H/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;;;/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);;;/q;;+1;-1/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
• InChIKey: TUNNCXDOWXPBPG-HRSUBPLTSA-N
• XLogP: 3.74
• TPSA: 172.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.29
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury?

The IUPAC name of sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury (CID 173140938) is sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury.

What is the SMILES notation for sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury?

The canonical SMILES for sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury is CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)O)c(C)c4C(C)O)C(C)=C3CCC(=O)O.[H-].[Hg].[Na+].

What is the InChIKey of sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury?

The InChIKey is TUNNCXDOWXPBPG-HRSUBPLTSA-N. The full InChI is InChI=1S/C34H38N4O6.Hg.Na.H/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;;;/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);;;/q;;+1;-1/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;;;.

What are the key properties of sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury?

sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury has a molecular weight of 823.29 g/mol, XLogP of 3.74, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury is sourced from PubChem (CID 173140938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).