8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine

C22H28N3O+ — CID 163752092

IUPAC8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCCc1ccc2c(n1)oc1c(N3C=C[N+](C)(C(C)C)[C@@H]3C)c(C)ccc12
InChIInChI=1S/C22H28N3O/c1-7-17-9-11-19-18-10-8-15(4)20(21(18)26-22(19)23-17)24-12-13-25(6,14(2)3)16(24)5/h8-14,16H,7H2,1-6H3/q+1/t16-,25?/m1/s1
InChIKeyBENLITAWPDYRDF-ZRTDVJLTSA-N
MW350.49 g/mol
LogP5.34
Rot. Bonds3

About 8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 163752092) has the molecular formula C22H28N3O+ and a molecular weight of 350.49 g/mol. Its IUPAC name is 8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID163752092
Molecular FormulaC22H28N3O+
Molecular Weight350.49 g/mol
Exact Mass350.22
IUPAC Name8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCCc1ccc2c(n1)oc1c(N3C=C[N+](C)(C(C)C)[C@@H]3C)c(C)ccc12
InChIInChI=1S/C22H28N3O/c1-7-17-9-11-19-18-10-8-15(4)20(21(18)26-22(19)23-17)24-12-13-25(6,14(2)3)16(24)5/h8-14,16H,7H2,1-6H3/q+1/t16-,25?/m1/s1
InChIKeyBENLITAWPDYRDF-ZRTDVJLTSA-N
XLogP5.34
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 163752092) is 8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine is CCc1ccc2c(n1)oc1c(N3C=C[N+](C)(C(C)C)[C@@H]3C)c(C)ccc12.
What is the InChIKey of 8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is BENLITAWPDYRDF-ZRTDVJLTSA-N. The full InChI is InChI=1S/C22H28N3O/c1-7-17-9-11-19-18-10-8-15(4)20(21(18)26-22(19)23-17)24-12-13-25(6,14(2)3)16(24)5/h8-14,16H,7H2,1-6H3/q+1/t16-,25?/m1/s1.
What are the key properties of 8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 350.49 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 163752092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).