3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride

C34H40Cl2N4O6 — CID 135564700

About 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride

3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride (PubChem CID 135564700) has the molecular formula C34H40Cl2N4O6 and a molecular weight of 671.62 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
• PubChem CID: 135564700
• Molecular Formula: C34H40Cl2N4O6
• Molecular Weight: 671.62 g/mol
• Exact Mass: 670.23
• IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
• SMILES: CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C(C)O)c5C)C(C(C)O)=C4C)c(C)c3CCC(=O)O.Cl.Cl
• InChI: InChI=1S/C34H38N4O6.2ClH/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;;/h11-14,19-20,35,38-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*1H/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
• InChIKey: DZEVQAVOSKHDRL-UDHHKLSBSA-N
• XLogP: 6.95
• TPSA: 172.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.62
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?

The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride (CID 135564700) is 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?

The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride is CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C(C)O)c5C)C(C(C)O)=C4C)c(C)c3CCC(=O)O.Cl.Cl.

What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?

The InChIKey is DZEVQAVOSKHDRL-UDHHKLSBSA-N. The full InChI is InChI=1S/C34H38N4O6.2ClH/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;;/h11-14,19-20,35,38-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*1H/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;;.

What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride?

3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride has a molecular weight of 671.62 g/mol, XLogP of 6.95, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride is sourced from PubChem (CID 135564700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).