3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

C64H96N4O4 — CID 91014558

About 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 91014558) has the molecular formula C64H96N4O4 and a molecular weight of 985.50 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 91014558
• Molecular Formula: C64H96N4O4
• Molecular Weight: 985.50 g/mol
• Exact Mass: 984.74
• IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
• SMILES: C=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1CCC(=O)O)C(C(C)CCCCCCCCCCCCC)=c1[nH]c(c(C)c1C=C)=C2C(C)CCCCCCCCCCCCC
• InChI: InChI=1S/C64H96N4O4/c1-11-15-17-19-21-23-25-27-29-31-33-35-43(5)59-61-48(10)52(38-40-58(71)72)56(67-61)42-55-51(37-39-57(69)70)46(8)53(65-55)41-54-45(7)49(13-3)63(66-54)60(62-47(9)50(14-4)64(59)68-62)44(6)36-34-32-30-28-26-24-22-20-18-16-12-2/h13-14,41-44,65-68H,3-4,11-12,15-40H2,1-2,5-10H3,(H,69,70)(H,71,72)
• InChIKey: YPXQMKRVUYTDLB-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 137.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 2
• Rotatable Bonds: 34
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.50
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (CID 91014558) is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is C=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1CCC(=O)O)C(C(C)CCCCCCCCCCCCC)=c1[nH]c(c(C)c1C=C)=C2C(C)CCCCCCCCCCCCC.

What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

The InChIKey is YPXQMKRVUYTDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H96N4O4/c1-11-15-17-19-21-23-25-27-29-31-33-35-43(5)59-61-48(10)52(38-40-58(71)72)56(67-61)42-55-51(37-39-57(69)70)46(8)53(65-55)41-54-45(7)49(13-3)63(66-54)60(62-47(9)50(14-4)64(59)68-62)44(6)36-34-32-30-28-26-24-22-20-18-16-12-2/h13-14,41-44,65-68H,3-4,11-12,15-40H2,1-2,5-10H3,(H,69,70)(H,71,72).

What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 985.50 g/mol, XLogP of 14.60, 34 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-10,15-di(pentadecan-2-yl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 91014558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).