methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate

C46H52N6O4+2 — CID 57221166

About methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate

methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 57221166) has the molecular formula C46H52N6O4+2 and a molecular weight of 752.96 g/mol. Its IUPAC name is methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
• PubChem CID: 57221166
• Molecular Formula: C46H52N6O4+2
• Molecular Weight: 752.96 g/mol
• Exact Mass: 752.40
• IUPAC Name: methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
• SMILES: COC(=O)CCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1CC[n+]1ccccc1)=Cc1[nH]c(c(C)c1CC[n+]1ccccc1)C=c1[nH]c(c(CCC(=O)OC)c1C)=C2
• InChI: InChI=1S/C46H52N6O4/c1-29-33(13-15-45(53)55-5)43-28-44-34(14-16-46(54)56-6)30(2)39(50-44)26-42-36(18-24-52-21-11-8-12-22-52)32(4)40(49-42)27-41-35(17-23-51-19-9-7-10-20-51)31(3)38(47-41)25-37(29)48-43/h7-12,19-22,25-28,47-50H,13-18,23-24H2,1-6H3/q+2
• InChIKey: BNWRTBAWVCPPDW-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 123.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.96
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
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 methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate (CID 57221166) is methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is COC(=O)CCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1CC[n+]1ccccc1)=Cc1[nH]c(c(C)c1CC[n+]1ccccc1)C=c1[nH]c(c(CCC(=O)OC)c1C)=C2.

What is the InChIKey of methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

The InChIKey is BNWRTBAWVCPPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N6O4/c1-29-33(13-15-45(53)55-5)43-28-44-34(14-16-46(54)56-6)30(2)39(50-44)26-42-36(18-24-52-21-11-8-12-22-52)32(4)40(49-42)27-41-35(17-23-51-19-9-7-10-20-51)31(3)38(47-41)25-37(29)48-43/h7-12,19-22,25-28,47-50H,13-18,23-24H2,1-6H3/q+2.

What are the key properties of methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 752.96 g/mol, XLogP of 3.13, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 57221166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).