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

C40H50N4O6 — CID 67887958

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

3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene) (PubChem CID 67887958) has the molecular formula C40H50N4O6 and a molecular weight of 682.86 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene).

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene)
• PubChem CID: 67887958
• Molecular Formula: C40H50N4O6
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.37
• IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene)
• SMILES: C=CC.C=CC.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
• InChI: InChI=1S/C34H38N4O6.2C3H6/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;2*1-3-2/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*3H,1H2,2H3/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
• InChIKey: CCSGZJGPXCVSMH-UDHHKLSBSA-N
• XLogP: 9.01
• TPSA: 172.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene) (CID 67887958) is 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene).

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

The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene) is C=CC.C=CC.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.

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

The InChIKey is CCSGZJGPXCVSMH-UDHHKLSBSA-N. The full InChI is InChI=1S/C34H38N4O6.2C3H6/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;2*1-3-2/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44);2*3H,1H2,2H3/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-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene)?

3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene) has a molecular weight of 682.86 g/mol, XLogP of 9.01, 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-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene) is sourced from PubChem (CID 67887958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).