methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate

C41H40N4O4+4 — CID 134277889

IUPACmethyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](Cc6ccc(C(=O)OC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H40N4O4/c1-48-40(46)38-8-4-32(5-9-38)30-44-26-16-36(17-27-44)34-12-22-42(23-13-34)20-3-21-43-24-14-35(15-25-43)37-18-28-45(29-19-37)31-33-6-10-39(11-7-33)41(47)49-2/h4-19,22-29H,3,20-21,30-31H2,1-2H3/q+4
InChIKeyFFIVRKMBIMGVTF-UHFFFAOYSA-N
MW652.80 g/mol
LogP4.93
Rot. Bonds12

About methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate

methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (PubChem CID 134277889) has the molecular formula C41H40N4O4+4 and a molecular weight of 652.80 g/mol. Its IUPAC name is methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
PubChem CID134277889
Molecular FormulaC41H40N4O4+4
Molecular Weight652.80 g/mol
Exact Mass652.30
IUPAC Namemethyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](Cc6ccc(C(=O)OC)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H40N4O4/c1-48-40(46)38-8-4-32(5-9-38)30-44-26-16-36(17-27-44)34-12-22-42(23-13-34)20-3-21-43-24-14-35(15-25-43)37-18-28-45(29-19-37)31-33-6-10-39(11-7-33)41(47)49-2/h4-19,22-29H,3,20-21,30-31H2,1-2H3/q+4
InChIKeyFFIVRKMBIMGVTF-UHFFFAOYSA-N
XLogP4.93
TPSA68.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.80
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate (CID 134277889) is methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate is COC(=O)c1ccc(C[n+]2ccc(-c3cc[n+](CCC[n+]4ccc(-c5cc[n+](Cc6ccc(C(=O)OC)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
The InChIKey is FFIVRKMBIMGVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O4/c1-48-40(46)38-8-4-32(5-9-38)30-44-26-16-36(17-27-44)34-12-22-42(23-13-34)20-3-21-43-24-14-35(15-25-43)37-18-28-45(29-19-37)31-33-6-10-39(11-7-33)41(47)49-2/h4-19,22-29H,3,20-21,30-31H2,1-2H3/q+4.
What are the key properties of methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate?
methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate has a molecular weight of 652.80 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-[3-[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 134277889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).