1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride

C29H31ClN2O5 — CID 138757245

IUPAC1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride
SMILESCCOc1ccc2c(c1)C(Cn1c[n+](Cc3cc(OC)c(OC)c(OC)c3)c3ccccc31)=CCO2.[Cl-]
InChIInChI=1S/C29H31N2O5.ClH/c1-5-35-22-10-11-26-23(16-22)21(12-13-36-26)18-31-19-30(24-8-6-7-9-25(24)31)17-20-14-27(32-2)29(34-4)28(15-20)33-3;/h6-12,14-16,19H,5,13,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyRQXSNJFZGROLBH-UHFFFAOYSA-M
MW523.03 g/mol
LogP1.88
Rot. Bonds9

About 1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride

1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride (PubChem CID 138757245) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is 1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride.

Molecular Properties

Compound Name1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride
PubChem CID138757245
Molecular FormulaC29H31ClN2O5
Molecular Weight523.03 g/mol
Exact Mass522.19
IUPAC Name1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride
SMILESCCOc1ccc2c(c1)C(Cn1c[n+](Cc3cc(OC)c(OC)c(OC)c3)c3ccccc31)=CCO2.[Cl-]
InChIInChI=1S/C29H31N2O5.ClH/c1-5-35-22-10-11-26-23(16-22)21(12-13-36-26)18-31-19-30(24-8-6-7-9-25(24)31)17-20-14-27(32-2)29(34-4)28(15-20)33-3;/h6-12,14-16,19H,5,13,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyRQXSNJFZGROLBH-UHFFFAOYSA-M
XLogP1.88
TPSA54.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride?
The IUPAC name of 1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride (CID 138757245) is 1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride.
What is the SMILES notation for 1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride?
The canonical SMILES for 1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride is CCOc1ccc2c(c1)C(Cn1c[n+](Cc3cc(OC)c(OC)c(OC)c3)c3ccccc31)=CCO2.[Cl-].
What is the InChIKey of 1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride?
The InChIKey is RQXSNJFZGROLBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N2O5.ClH/c1-5-35-22-10-11-26-23(16-22)21(12-13-36-26)18-31-19-30(24-8-6-7-9-25(24)31)17-20-14-27(32-2)29(34-4)28(15-20)33-3;/h6-12,14-16,19H,5,13,17-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride?
1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride has a molecular weight of 523.03 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethoxy-2H-chromen-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-3-ium chloride is sourced from PubChem (CID 138757245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).