5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin

C48H60N12O4+4 — CID 90967936

About 5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin

5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin (PubChem CID 90967936) has the molecular formula C48H60N12O4+4 and a molecular weight of 869.09 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin
• PubChem CID: 90967936
• Molecular Formula: C48H60N12O4+4
• Molecular Weight: 869.09 g/mol
• Exact Mass: 868.48
• IUPAC Name: 5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin
• SMILES: COCC[n+]1c(C)c[nH]c1C1=c2ccc([nH]2)=C(c2[nH]cc(C)[n+]2CCOC)c2ccc([nH]2)C(c2[nH]cc(C)[n+]2CCOC)=c2ccc([nH]2)=C(c2[nH]cc(C)[n+]2CCOC)c2ccc1[nH]2
• InChI: InChI=1S/C48H56N12O4/c1-29-25-49-45(57(29)17-21-61-5)41-33-9-11-35(53-33)42(46-50-26-30(2)58(46)18-22-62-6)37-13-15-39(55-37)44(48-52-28-32(4)60(48)20-24-64-8)40-16-14-38(56-40)43(36-12-10-34(41)54-36)47-51-27-31(3)59(47)19-23-63-7/h9-16,25-28H,17-24H2,1-8H3,(H4,49,50,51,52,53,54,55,56)/p+4
• InChIKey: CZNBFNXHONOXOF-UHFFFAOYSA-R
• XLogP: 0.58
• TPSA: 178.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.09
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin (CID 90967936) is 5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin is COCC[n+]1c(C)c[nH]c1C1=c2ccc([nH]2)=C(c2[nH]cc(C)[n+]2CCOC)c2ccc([nH]2)C(c2[nH]cc(C)[n+]2CCOC)=c2ccc([nH]2)=C(c2[nH]cc(C)[n+]2CCOC)c2ccc1[nH]2.

What is the InChIKey of 5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin?

The InChIKey is CZNBFNXHONOXOF-UHFFFAOYSA-R. The full InChI is InChI=1S/C48H56N12O4/c1-29-25-49-45(57(29)17-21-61-5)41-33-9-11-35(53-33)42(46-50-26-30(2)58(46)18-22-62-6)37-13-15-39(55-37)44(48-52-28-32(4)60(48)20-24-64-8)40-16-14-38(56-40)43(36-12-10-34(41)54-36)47-51-27-31(3)59(47)19-23-63-7/h9-16,25-28H,17-24H2,1-8H3,(H4,49,50,51,52,53,54,55,56)/p+4.

What are the key properties of 5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin?

5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin has a molecular weight of 869.09 g/mol, XLogP of 0.58, 16 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis[3-(2-methoxyethyl)-4-methyl-1H-imidazol-3-ium-2-yl]-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 90967936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).