4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium

C33H33N2O4+ — CID 102341910

IUPAC4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium
SMILESCOc1ccc(Cn2c[n+](Cc3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H33N2O4/c1-36-28-13-5-24(6-14-28)21-34-23-35(22-25-7-15-29(37-2)16-8-25)33(27-11-19-31(39-4)20-12-27)32(34)26-9-17-30(38-3)18-10-26/h5-20,23H,21-22H2,1-4H3/q+1
InChIKeyUTTQHCMCYMAUGT-UHFFFAOYSA-N
MW521.64 g/mol
LogP6.24
Rot. Bonds10

About 4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium

4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium (PubChem CID 102341910) has the molecular formula C33H33N2O4+ and a molecular weight of 521.64 g/mol. Its IUPAC name is 4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium.

Molecular Properties

Compound Name4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium
PubChem CID102341910
Molecular FormulaC33H33N2O4+
Molecular Weight521.64 g/mol
Exact Mass521.24
IUPAC Name4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium
SMILESCOc1ccc(Cn2c[n+](Cc3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H33N2O4/c1-36-28-13-5-24(6-14-28)21-34-23-35(22-25-7-15-29(37-2)16-8-25)33(27-11-19-31(39-4)20-12-27)32(34)26-9-17-30(38-3)18-10-26/h5-20,23H,21-22H2,1-4H3/q+1
InChIKeyUTTQHCMCYMAUGT-UHFFFAOYSA-N
XLogP6.24
TPSA45.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium?
The IUPAC name of 4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium (CID 102341910) is 4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium.
What is the SMILES notation for 4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium?
The canonical SMILES for 4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium is COc1ccc(Cn2c[n+](Cc3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium?
The InChIKey is UTTQHCMCYMAUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N2O4/c1-36-28-13-5-24(6-14-28)21-34-23-35(22-25-7-15-29(37-2)16-8-25)33(27-11-19-31(39-4)20-12-27)32(34)26-9-17-30(38-3)18-10-26/h5-20,23H,21-22H2,1-4H3/q+1.
What are the key properties of 4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium?
4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium has a molecular weight of 521.64 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium is sourced from PubChem (CID 102341910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).