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

C54H54Br2N6O4 — CID 14330082

IUPACmethyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide
SMILESCOC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)OC)=C5C)c(CC[n+]1cccc2ccccc21)c4C)c(CC[n+]1cccc2ccccc21)c3C.[Br-].[Br-]
InChIInChI=1S/C54H54N6O4.2BrH/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;;/h7-18,25-26,29-32,55,57H,19-24,27-28H2,1-6H3;2*1H/q+2;;/p-2/b43-29-,44-29-,45-30-,46-31-,47-31-,48-30-,49-32-,50-32-;;
InChIKeyZSZRCKWAKLLQJC-JYTQZRITSA-L
MW1010.87 g/mol
LogP4.07
Rot. Bonds12

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

methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide (PubChem CID 14330082) has the molecular formula C54H54Br2N6O4 and a molecular weight of 1010.87 g/mol. Its IUPAC name is methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide.

Molecular Properties

Compound Namemethyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide
PubChem CID14330082
Molecular FormulaC54H54Br2N6O4
Molecular Weight1010.87 g/mol
Exact Mass1008.26
IUPAC Namemethyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide
SMILESCOC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)OC)=C5C)c(CC[n+]1cccc2ccccc21)c4C)c(CC[n+]1cccc2ccccc21)c3C.[Br-].[Br-]
InChIInChI=1S/C54H54N6O4.2BrH/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;;/h7-18,25-26,29-32,55,57H,19-24,27-28H2,1-6H3;2*1H/q+2;;/p-2/b43-29-,44-29-,45-30-,46-31-,47-31-,48-30-,49-32-,50-32-;;
InChIKeyZSZRCKWAKLLQJC-JYTQZRITSA-L
XLogP4.07
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001010.87
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide with MolForge

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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-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide?
The IUPAC name of methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide (CID 14330082) is methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide.
What is the SMILES notation for methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide?
The canonical SMILES for methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide is COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)OC)=C5C)c(CC[n+]1cccc2ccccc21)c4C)c(CC[n+]1cccc2ccccc21)c3C.[Br-].[Br-].
What is the InChIKey of methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide?
The InChIKey is ZSZRCKWAKLLQJC-JYTQZRITSA-L. The full InChI is InChI=1S/C54H54N6O4.2BrH/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;;/h7-18,25-26,29-32,55,57H,19-24,27-28H2,1-6H3;2*1H/q+2;;/p-2/b43-29-,44-29-,45-30-,46-31-,47-31-,48-30-,49-32-,50-32-;;.
What are the key properties of methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide?
methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide has a molecular weight of 1010.87 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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-quinolin-1-ium-1-ylethyl)-22,23-dihydroporphyrin-2-yl]propanoate dibromide is sourced from PubChem (CID 14330082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).