3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride

C37H40Cl2N4O10 — CID 171395078

About 3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride

3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride (PubChem CID 171395078) has the molecular formula C37H40Cl2N4O10 and a molecular weight of 775.62 g/mol. Its IUPAC name is 3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
• PubChem CID: 171395078
• Molecular Formula: C37H40Cl2N4O10
• Molecular Weight: 775.62 g/mol
• Exact Mass: 774.20
• IUPAC Name: 3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
• SMILES: CC1=C(CCC(=O)O)c2cc3[15nH]c(cc4[15n]c(cc5[15nH]c(cc1[15n]2)c(CCC(=O)O)c5CC(=O)O)C(CCC(=O)O)=C4C)c(C)c3CCC(=O)O.Cl.Cl
• InChI: InChI=1S/C37H38N4O10.2ClH/c1-17-20(4-8-33(42)43)28-15-29-22(6-10-35(46)47)19(3)27(40-29)14-31-23(7-11-36(48)49)24(12-37(50)51)32(41-31)16-30-21(5-9-34(44)45)18(2)26(39-30)13-25(17)38-28;;/h13-16,38,41H,4-12H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51);2*1H/b25-13-,26-13-,27-14-,28-15-,29-15-,30-16-,31-14-,32-16-;;/i38+1,39+1,40+1,41+1
• InChIKey: ZZWAJGJJOGSJDH-OERZBKKCSA-N
• XLogP: 6.72
• TPSA: 243.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.62
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?

The IUPAC name of 3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride (CID 171395078) is 3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride.

What is the SMILES notation for 3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?

The canonical SMILES for 3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride is CC1=C(CCC(=O)O)c2cc3[15nH]c(cc4[15n]c(cc5[15nH]c(cc1[15n]2)c(CCC(=O)O)c5CC(=O)O)C(CCC(=O)O)=C4C)c(C)c3CCC(=O)O.Cl.Cl.

What is the InChIKey of 3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?

The InChIKey is ZZWAJGJJOGSJDH-OERZBKKCSA-N. The full InChI is InChI=1S/C37H38N4O10.2ClH/c1-17-20(4-8-33(42)43)28-15-29-22(6-10-35(46)47)19(3)27(40-29)14-31-23(7-11-36(48)49)24(12-37(50)51)32(41-31)16-30-21(5-9-34(44)45)18(2)26(39-30)13-25(17)38-28;;/h13-16,38,41H,4-12H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51);2*1H/b25-13-,26-13-,27-14-,28-15-,29-15-,30-16-,31-14-,32-16-;;/i38+1,39+1,40+1,41+1;;.

What are the key properties of 3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?

3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride has a molecular weight of 775.62 g/mol, XLogP of 6.72, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 171395078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).