[2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium

C64H70N10O4+2 — CID 136721053

About [2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium

[2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium (PubChem CID 136721053) has the molecular formula C64H70N10O4+2 and a molecular weight of 1043.33 g/mol. Its IUPAC name is [2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium
• PubChem CID: 136721053
• Molecular Formula: C64H70N10O4+2
• Molecular Weight: 1043.33 g/mol
• Exact Mass: 1042.56
• IUPAC Name: [2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium
• SMILES: CC(C)(C)/C(O)=N\c1ccccc1-c1c2nc(c(-c3ccccc3/N=C(/O)C[N+](C)(C)C)c3ccc([nH]3)c(-c3ccccc3/N=C(/O)C(C)(C)C)c3nc(c(-c4ccccc4/N=C(/O)C[N+](C)(C)C)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C64H68N10O4/c1-63(2,3)61(77)71-45-27-19-15-23-41(45)59-51-33-29-47(65-51)57(39-21-13-17-25-43(39)69-55(75)37-73(7,8)9)49-31-35-53(67-49)60(42-24-16-20-28-46(42)72-62(78)64(4,5)6)54-36-32-50(68-54)58(48-30-34-52(59)66-48)40-22-14-18-26-44(40)70-56(76)38-74(10,11)12/h13-36H,37-38H2,1-12H3,(H4-2,65,66,67,68,69,70,71,72,75,76,77,78)/p+2/b57-47-,57-49-,58-48-,58-50-,59-51-,59-52-,60-53-,60-54-
• InChIKey: YDILIMDZCGGSPP-SHBXBKTGSA-P
• XLogP: 15.18
• TPSA: 187.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.33
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium?

The IUPAC name of [2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium (CID 136721053) is [2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium.

What is the SMILES notation for [2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium?

The canonical SMILES for [2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium is CC(C)(C)/C(O)=N\c1ccccc1-c1c2nc(c(-c3ccccc3/N=C(/O)C[N+](C)(C)C)c3ccc([nH]3)c(-c3ccccc3/N=C(/O)C(C)(C)C)c3nc(c(-c4ccccc4/N=C(/O)C[N+](C)(C)C)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of [2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium?

The InChIKey is YDILIMDZCGGSPP-SHBXBKTGSA-P. The full InChI is InChI=1S/C64H68N10O4/c1-63(2,3)61(77)71-45-27-19-15-23-41(45)59-51-33-29-47(65-51)57(39-21-13-17-25-43(39)69-55(75)37-73(7,8)9)49-31-35-53(67-49)60(42-24-16-20-28-46(42)72-62(78)64(4,5)6)54-36-32-50(68-54)58(48-30-34-52(59)66-48)40-22-14-18-26-44(40)70-56(76)38-74(10,11)12/h13-36H,37-38H2,1-12H3,(H4-2,65,66,67,68,69,70,71,72,75,76,77,78)/p+2/b57-47-,57-49-,58-48-,58-50-,59-51-,59-52-,60-53-,60-54-.

What are the key properties of [2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium?

[2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium has a molecular weight of 1043.33 g/mol, XLogP of 15.18, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[10,20-bis[2-[(1-hydroxy-2,2-dimethylpropylidene)amino]phenyl]-15-[2-[[1-hydroxy-2-(trimethylazaniumyl)ethylidene]amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]imino-2-hydroxyethyl]-trimethylazanium is sourced from PubChem (CID 136721053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).