1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide

C20H21BrN2O2 — CID 53466624

IUPAC1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide
SMILESCOc1ccc2c(c1)CC(Cn1cc[n+](Cc3ccccc3)c1)O2.[Br-]
InChIInChI=1S/C20H21N2O2.BrH/c1-23-18-7-8-20-17(11-18)12-19(24-20)14-22-10-9-21(15-22)13-16-5-3-2-4-6-16;/h2-11,15,19H,12-14H2,1H3;1H/q+1;/p-1
InChIKeyNUQULMYVNPPSQZ-UHFFFAOYSA-M
MW401.30 g/mol
LogP-0.16
Rot. Bonds5

About 1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide

1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide (PubChem CID 53466624) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide.

Molecular Properties

Compound Name1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide
PubChem CID53466624
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide
SMILESCOc1ccc2c(c1)CC(Cn1cc[n+](Cc3ccccc3)c1)O2.[Br-]
InChIInChI=1S/C20H21N2O2.BrH/c1-23-18-7-8-20-17(11-18)12-19(24-20)14-22-10-9-21(15-22)13-16-5-3-2-4-6-16;/h2-11,15,19H,12-14H2,1H3;1H/q+1;/p-1
InChIKeyNUQULMYVNPPSQZ-UHFFFAOYSA-M
XLogP-0.16
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide?
The IUPAC name of 1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide (CID 53466624) is 1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide.
What is the SMILES notation for 1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide?
The canonical SMILES for 1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide is COc1ccc2c(c1)CC(Cn1cc[n+](Cc3ccccc3)c1)O2.[Br-].
What is the InChIKey of 1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide?
The InChIKey is NUQULMYVNPPSQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N2O2.BrH/c1-23-18-7-8-20-17(11-18)12-19(24-20)14-22-10-9-21(15-22)13-16-5-3-2-4-6-16;/h2-11,15,19H,12-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide?
1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide has a molecular weight of 401.30 g/mol, XLogP of -0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-1-ium bromide is sourced from PubChem (CID 53466624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).