3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid

C73H84N8O10 — CID 135682946

About 3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid

3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 135682946) has the molecular formula C73H84N8O10 and a molecular weight of 1233.52 g/mol. Its IUPAC name is 3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 135682946
• Molecular Formula: C73H84N8O10
• Molecular Weight: 1233.52 g/mol
• Exact Mass: 1232.63
• IUPAC Name: 3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
• SMILES: CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)OCCCCCOC(C)c1c(C)c2cc5[nH]c(cc6nc(cc7nc(cc1[nH]2)C(C)=C7CCC(=O)O)C(CCC(=O)O)=C6C)c(C)c5CC)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C
• InChI: InChI=1S/C73H84N8O10/c1-13-46-36(3)52-28-54-38(5)48(18-22-68(82)83)62(76-54)34-64-50(20-24-70(86)87)40(7)56(78-64)32-66-72(42(9)58(80-66)30-60(46)74-52)44(11)90-26-16-15-17-27-91-45(12)73-43(10)59-31-61-47(14-2)37(4)53(75-61)29-55-39(6)49(19-23-69(84)85)63(77-55)35-65-51(21-25-71(88)89)41(8)57(79-65)33-67(73)81-59/h28-35,44-45,74,79-81H,13-27H2,1-12H3,(H,82,83)(H,84,85)(H,86,87)(H,88,89)/b52-28-,53-29-,54-28-,55-29-,56-32-,57-33-,58-30-,59-31-,60-30-,61-31-,62-34-,63-35-,64-34-,65-35-,66-32-,67-33-
• InChIKey: BYTMHELUBWELTD-MVQBXVJYSA-N
• XLogP: 16.51
• TPSA: 282.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.52
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid (CID 135682946) is 3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid is CCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(C)OCCCCCOC(C)c1c(C)c2cc5[nH]c(cc6nc(cc7nc(cc1[nH]2)C(C)=C7CCC(=O)O)C(CCC(=O)O)=C6C)c(C)c5CC)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C.

What is the InChIKey of 3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is BYTMHELUBWELTD-MVQBXVJYSA-N. The full InChI is InChI=1S/C73H84N8O10/c1-13-46-36(3)52-28-54-38(5)48(18-22-68(82)83)62(76-54)34-64-50(20-24-70(86)87)40(7)56(78-64)32-66-72(42(9)58(80-66)30-60(46)74-52)44(11)90-26-16-15-17-27-91-45(12)73-43(10)59-31-61-47(14-2)37(4)53(75-61)29-55-39(6)49(19-23-69(84)85)63(77-55)35-65-51(21-25-71(88)89)41(8)57(79-65)33-67(73)81-59/h28-35,44-45,74,79-81H,13-27H2,1-12H3,(H,82,83)(H,84,85)(H,86,87)(H,88,89)/b52-28-,53-29-,54-28-,55-29-,56-32-,57-33-,58-30-,59-31-,60-30-,61-31-,62-34-,63-35-,64-34-,65-35-,66-32-,67-33-.

What are the key properties of 3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid?

3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 1233.52 g/mol, XLogP of 16.51, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[1-[5-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]pentoxy]ethyl]-18-(2-carboxyethyl)-12-ethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 135682946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).