2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate

C48H66N8O6 — CID 10395775

About 2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate

2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate (PubChem CID 10395775) has the molecular formula C48H66N8O6 and a molecular weight of 851.11 g/mol. Its IUPAC name is 2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate.

Molecular Properties

• Compound Name: 2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate
• PubChem CID: 10395775
• Molecular Formula: C48H66N8O6
• Molecular Weight: 851.11 g/mol
• Exact Mass: 850.51
• IUPAC Name: 2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCC[N+](C)(C)C)C(CCC(=O)NCC[N+](C)(C)C)=C4C)c(C)c3C=C.CC(=O)[O-].CC(=O)[O-]
• InChI: InChI=1S/C44H58N8O2.2C2H4O2/c1-13-31-27(3)35-23-36-29(5)33(15-17-43(53)45-19-21-51(7,8)9)41(49-36)26-42-34(16-18-44(54)46-20-22-52(10,11)12)30(6)38(50-42)25-40-32(14-2)28(4)37(48-40)24-39(31)47-35;2*1-2(3)4/h13-14,23-26H,1-2,15-22H2,3-12H3,(H2-2,45,46,47,48,49,50,53,54);2*1H3,(H,3,4)/b35-23-,36-23-,37-24-,38-25-,39-24-,40-25-,41-26-,42-26-
• InChIKey: LQBDANFPTWMXAF-HGOVTKJQSA-N
• XLogP: 4.80
• TPSA: 195.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	851.11
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate?

The IUPAC name of 2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate (CID 10395775) is 2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate.

What is the SMILES notation for 2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate?

The canonical SMILES for 2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCC[N+](C)(C)C)C(CCC(=O)NCC[N+](C)(C)C)=C4C)c(C)c3C=C.CC(=O)[O-].CC(=O)[O-].

What is the InChIKey of 2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate?

The InChIKey is LQBDANFPTWMXAF-HGOVTKJQSA-N. The full InChI is InChI=1S/C44H58N8O2.2C2H4O2/c1-13-31-27(3)35-23-36-29(5)33(15-17-43(53)45-19-21-51(7,8)9)41(49-36)26-42-34(16-18-44(54)46-20-22-52(10,11)12)30(6)38(50-42)25-40-32(14-2)28(4)37(48-40)24-39(31)47-35;2*1-2(3)4/h13-14,23-26H,1-2,15-22H2,3-12H3,(H2-2,45,46,47,48,49,50,53,54);2*1H3,(H,3,4)/b35-23-,36-23-,37-24-,38-25-,39-24-,40-25-,41-26-,42-26-;;.

What are the key properties of 2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate?

2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate has a molecular weight of 851.11 g/mol, XLogP of 4.80, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate is sourced from PubChem (CID 10395775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).