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

C54H56N6O4+2 — CID 57010614

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

methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(2-quinolin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 57010614) has the molecular formula C54H56N6O4+2 and a molecular weight of 853.08 g/mol. Its IUPAC name is methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(2-quinolin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(2-quinolin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
• PubChem CID: 57010614
• Molecular Formula: C54H56N6O4+2
• Molecular Weight: 853.08 g/mol
• Exact Mass: 852.44
• IUPAC Name: methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(2-quinolin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
• SMILES: COC(=O)CCc1c2[nH]c(c1C)C=c1[nH]c(c(CC[n+]3cccc4ccccc43)c1C)=Cc1[nH]c(c(CC[n+]3cccc4ccccc43)c1C)C=c1[nH]c(c(CCC(=O)OC)c1C)=C2
• InChI: InChI=1S/C54H56N6O4/c1-33-39(19-21-53(61)63-5)49-32-50-40(20-22-54(62)64-6)34(2)45(58-50)30-48-42(24-28-60-26-12-16-38-14-8-10-18-52(38)60)36(4)46(57-48)31-47-41(35(3)44(55-47)29-43(33)56-49)23-27-59-25-11-15-37-13-7-9-17-51(37)59/h7-18,25-26,29-32,55-58H,19-24,27-28H2,1-6H3/q+2
• InChIKey: IYIGWXKVNFXJFC-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 123.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.08
LogP ≤ 5	5.44
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)-3,8,13,17-tetramethyl-7,12-bis(2-quinolin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(2-quinolin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate (CID 57010614) is methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(2-quinolin-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)-3,8,13,17-tetramethyl-7,12-bis(2-quinolin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(2-quinolin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is COC(=O)CCc1c2[nH]c(c1C)C=c1[nH]c(c(CC[n+]3cccc4ccccc43)c1C)=Cc1[nH]c(c(CC[n+]3cccc4ccccc43)c1C)C=c1[nH]c(c(CCC(=O)OC)c1C)=C2.

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

The InChIKey is IYIGWXKVNFXJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N6O4/c1-33-39(19-21-53(61)63-5)49-32-50-40(20-22-54(62)64-6)34(2)45(58-50)30-48-42(24-28-60-26-12-16-38-14-8-10-18-52(38)60)36(4)46(57-48)31-47-41(35(3)44(55-47)29-43(33)56-49)23-27-59-25-11-15-37-13-7-9-17-51(37)59/h7-18,25-26,29-32,55-58H,19-24,27-28H2,1-6H3/q+2.

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

methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(2-quinolin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 853.08 g/mol, XLogP of 5.44, 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)-3,8,13,17-tetramethyl-7,12-bis(2-quinolin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 57010614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).