2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine

C48H50N12+4 — CID 140774636

About 2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine

2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine (PubChem CID 140774636) has the molecular formula C48H50N12+4 and a molecular weight of 795.01 g/mol. Its IUPAC name is 2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

• Compound Name: 2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine
• PubChem CID: 140774636
• Molecular Formula: C48H50N12+4
• Molecular Weight: 795.01 g/mol
• Exact Mass: 794.43
• IUPAC Name: 2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine
• SMILES: NCC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CCN)c3ccc([nH]3)c(-c3cccc[n+]3CCN)c3nc(c(-c4cccc[n+]4CCN)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C48H49N12/c49-21-29-57-25-5-1-9-41(57)45-33-13-15-35(53-33)46(42-10-2-6-26-58(42)30-22-50)37-17-19-39(55-37)48(44-12-4-8-28-60(44)32-24-52)40-20-18-38(56-40)47(36-16-14-34(45)54-36)43-11-3-7-27-59(43)31-23-51/h1-20,25-28H,21-24,29-32,49-52H2,(H,53,54,55,56)/q+3/p+1/b45-33+,45-34+,46-35+,46-37+,47-36+,47-38+,48-39+,48-40+
• InChIKey: KCMUVLDKDIWPJI-KOMVAUQLSA-O
• XLogP: 4.31
• TPSA: 176.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.01
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine?

The IUPAC name of 2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine (CID 140774636) is 2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine.

What is the SMILES notation for 2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine?

The canonical SMILES for 2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine is NCC[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CCN)c3ccc([nH]3)c(-c3cccc[n+]3CCN)c3nc(c(-c4cccc[n+]4CCN)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine?

The InChIKey is KCMUVLDKDIWPJI-KOMVAUQLSA-O. The full InChI is InChI=1S/C48H49N12/c49-21-29-57-25-5-1-9-41(57)45-33-13-15-35(53-33)46(42-10-2-6-26-58(42)30-22-50)37-17-19-39(55-37)48(44-12-4-8-28-60(44)32-24-52)40-20-18-38(56-40)47(36-16-14-34(45)54-36)43-11-3-7-27-59(43)31-23-51/h1-20,25-28H,21-24,29-32,49-52H2,(H,53,54,55,56)/q+3/p+1/b45-33+,45-34+,46-35+,46-37+,47-36+,47-38+,48-39+,48-40+.

What are the key properties of 2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine?

2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine has a molecular weight of 795.01 g/mol, XLogP of 4.31, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[10,15,20-tris[1-(2-aminoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 140774636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).