dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate

C32H30N2O8+2 — CID 71507656

IUPACdimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(=O)OC)cc(C(=O)OC)c4)cc3)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C32H30N2O8/c1-39-29(35)25-13-21(14-26(17-25)30(36)40-2)19-33-9-5-23(6-10-33)24-7-11-34(12-8-24)20-22-15-27(31(37)41-3)18-28(16-22)32(38)42-4/h5-18H,19-20H2,1-4H3/q+2
InChIKeyOAWBYEQLZXYXEU-UHFFFAOYSA-N
MW570.60 g/mol
LogP3.17
Rot. Bonds9

About dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate

dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate (PubChem CID 71507656) has the molecular formula C32H30N2O8+2 and a molecular weight of 570.60 g/mol. Its IUPAC name is dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate
PubChem CID71507656
Molecular FormulaC32H30N2O8+2
Molecular Weight570.60 g/mol
Exact Mass570.20
IUPAC Namedimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(=O)OC)cc(C(=O)OC)c4)cc3)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C32H30N2O8/c1-39-29(35)25-13-21(14-26(17-25)30(36)40-2)19-33-9-5-23(6-10-33)24-7-11-34(12-8-24)20-22-15-27(31(37)41-3)18-28(16-22)32(38)42-4/h5-18H,19-20H2,1-4H3/q+2
InChIKeyOAWBYEQLZXYXEU-UHFFFAOYSA-N
XLogP3.17
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 3-[[4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129068578
methyl 4-[[4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 129061312
5-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]benzene-1,3-dicarboxylic acid
CID 102496695
dimethyl 5-[4-[4-[1-[[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]diazenyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butoxy]benzene-1,3-dicarboxylate
CID 53469170
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate
CID 18002468
[3,5-bis(methoxycarbonyl)phenyl]methyl-trifluoroboranuide
CID 171374200
methyl 4-[[4-[2-[[4-(formyloxymethyl)phenyl]methyl]-9-oxo-9-phenylphosphindolo[2,3-c]pyridin-2-ium-7-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 153305247
dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate
CID 960529
CID 89125580
CID 89125580
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate (CID 71507656) is dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C[n+]2ccc(-c3cc[n+](Cc4cc(C(=O)OC)cc(C(=O)OC)c4)cc3)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate?
The InChIKey is OAWBYEQLZXYXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O8/c1-39-29(35)25-13-21(14-26(17-25)30(36)40-2)19-33-9-5-23(6-10-33)24-7-11-34(12-8-24)20-22-15-27(31(37)41-3)18-28(16-22)32(38)42-4/h5-18H,19-20H2,1-4H3/q+2.
What are the key properties of dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate has a molecular weight of 570.60 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-[1-[[3,5-bis(methoxycarbonyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 71507656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).