2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid

C40H50N2O8+2 — CID 57237141

IUPAC2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(OC)c(C[N+]23CCC(CC2)C(c2ccc(C(=O)O)c(C4C[N+]5(Cc6cc(OC)ccc6OC)CCC4CC5)c2C(=O)O)C3)c1
InChIInChI=1S/C40H48N2O8/c1-47-29-5-9-35(49-3)27(19-29)21-41-15-11-25(12-16-41)33(23-41)31-7-8-32(39(43)44)37(38(31)40(45)46)34-24-42(17-13-26(34)14-18-42)22-28-20-30(48-2)6-10-36(28)50-4/h5-10,19-20,25-26,33-34H,11-18,21-24H2,1-4H3/p+2
InChIKeyQXRSRVRBZRPNNY-UHFFFAOYSA-P
MW686.85 g/mol
LogP6.17
Rot. Bonds12

About 2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid

2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid (PubChem CID 57237141) has the molecular formula C40H50N2O8+2 and a molecular weight of 686.85 g/mol. Its IUPAC name is 2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid
PubChem CID57237141
Molecular FormulaC40H50N2O8+2
Molecular Weight686.85 g/mol
Exact Mass686.36
IUPAC Name2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(OC)c(C[N+]23CCC(CC2)C(c2ccc(C(=O)O)c(C4C[N+]5(Cc6cc(OC)ccc6OC)CCC4CC5)c2C(=O)O)C3)c1
InChIInChI=1S/C40H48N2O8/c1-47-29-5-9-35(49-3)27(19-29)21-41-15-11-25(12-16-41)33(23-41)31-7-8-32(39(43)44)37(38(31)40(45)46)34-24-42(17-13-26(34)14-18-42)22-28-20-30(48-2)6-10-36(28)50-4/h5-10,19-20,25-26,33-34H,11-18,21-24H2,1-4H3/p+2
InChIKeyQXRSRVRBZRPNNY-UHFFFAOYSA-P
XLogP6.17
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.85
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid (CID 57237141) is 2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid is COc1ccc(OC)c(C[N+]23CCC(CC2)C(c2ccc(C(=O)O)c(C4C[N+]5(Cc6cc(OC)ccc6OC)CCC4CC5)c2C(=O)O)C3)c1.
What is the InChIKey of 2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is QXRSRVRBZRPNNY-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H48N2O8/c1-47-29-5-9-35(49-3)27(19-29)21-41-15-11-25(12-16-41)33(23-41)31-7-8-32(39(43)44)37(38(31)40(45)46)34-24-42(17-13-26(34)14-18-42)22-28-20-30(48-2)6-10-36(28)50-4/h5-10,19-20,25-26,33-34H,11-18,21-24H2,1-4H3/p+2.
What are the key properties of 2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid?
2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 686.85 g/mol, XLogP of 6.17, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1-[(2,5-dimethoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 57237141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).