tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate

C36H34N4Na4O8 — CID 155804851

About tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate

tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate (PubChem CID 155804851) has the molecular formula C36H34N4Na4O8 and a molecular weight of 742.65 g/mol. Its IUPAC name is tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 155804851
• Molecular Formula: C36H34N4Na4O8
• Molecular Weight: 742.65 g/mol
• Exact Mass: 742.20
• IUPAC Name: tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate
• SMILES: CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)[O-])=C3C.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C36H38N4O8.4Na/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);;;;/q;4*+1/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-
• InChIKey: XJYYCAXSUUJVSP-PCSGZTEZSA-J
• XLogP: -10.77
• TPSA: 217.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.65
LogP ≤ 5	-10.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate (CID 155804851) is tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate is CC1=C(CCC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)[O-])c5C)c(CCC(=O)[O-])c4C)C(CCC(=O)[O-])=C3C.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate?

The InChIKey is XJYYCAXSUUJVSP-PCSGZTEZSA-J. The full InChI is InChI=1S/C36H38N4O8.4Na/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);;;;/q;4*+1/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;;;;.

What are the key properties of tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate?

tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate has a molecular weight of 742.65 g/mol, XLogP of -10.77, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 155804851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).