3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride

C46H36Cl2N8O2 — CID 11967219

About 3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride

3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride (PubChem CID 11967219) has the molecular formula C46H36Cl2N8O2 and a molecular weight of 803.75 g/mol. Its IUPAC name is 3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride.

Molecular Properties

• Compound Name: 3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride
• PubChem CID: 11967219
• Molecular Formula: C46H36Cl2N8O2
• Molecular Weight: 803.75 g/mol
• Exact Mass: 802.23
• IUPAC Name: 3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cccc(C(N)=O)c4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cccc(C(N)=O)c4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C46H34N8O2.2ClH/c1-53-21-17-27(18-22-53)41-33-9-13-37(49-33)43(29-5-3-7-31(25-29)45(47)55)39-15-11-35(51-39)42(28-19-23-54(2)24-20-28)36-12-16-40(52-36)44(38-14-10-34(41)50-38)30-6-4-8-32(26-30)46(48)56;;/h3-26H,1-2H3,(H4-,47,48,49,50,51,52,55,56);2*1H/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-
• InChIKey: AGSLIQZIIUIDRL-PEZVUUMASA-N
• XLogP: 1.18
• TPSA: 151.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	803.75
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride?

The IUPAC name of 3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride (CID 11967219) is 3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride.

What is the SMILES notation for 3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride?

The canonical SMILES for 3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride is C[n+]1ccc(-c2c3nc(c(-c4cccc(C(N)=O)c4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cccc(C(N)=O)c4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].

What is the InChIKey of 3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride?

The InChIKey is AGSLIQZIIUIDRL-PEZVUUMASA-N. The full InChI is InChI=1S/C46H34N8O2.2ClH/c1-53-21-17-27(18-22-53)41-33-9-13-37(49-33)43(29-5-3-7-31(25-29)45(47)55)39-15-11-35(51-39)42(28-19-23-54(2)24-20-28)36-12-16-40(52-36)44(38-14-10-34(41)50-38)30-6-4-8-32(26-30)46(48)56;;/h3-26H,1-2H3,(H4-,47,48,49,50,51,52,55,56);2*1H/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-;;.

What are the key properties of 3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride?

3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride has a molecular weight of 803.75 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[15-(3-carbamoylphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,24-dihydroporphyrin-5-yl]benzamide dichloride is sourced from PubChem (CID 11967219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).