3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol

C₂₂H₂₄NO₃+ — CID 154793120

About 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol

3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol (PubChem CID 154793120) has the molecular formula C₂₂H₂₄NO₃+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol.

Molecular Properties

• Compound Name: 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
• PubChem CID: 154793120
• Molecular Formula: C₂₂H₂₄NO₃+
• Molecular Weight: 350.44 g/mol
• Exact Mass: 350.18
• IUPAC Name: 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol
• SMILES: C#CCC[N+]1(C)CCC23C4=CC=C(OC)C2Oc2c(O)ccc(c23)CC41
• InChI: InChI=1S/C22H23NO3/c1-4-5-11-23(2)12-10-22-15-7-9-18(25-3)21(22)26-20-17(24)8-6-14(19(20)22)13-16(15)23/h1,6-9,16,21H,5,10-13H2,2-3H3/p+1
• InChIKey: WPTLLISMMGPESA-UHFFFAOYSA-O
• XLogP: 2.66
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.44
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol?

The IUPAC name of 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol (CID 154793120) is 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol.

What is the SMILES notation for 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol?

The canonical SMILES for 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol is C#CCC[N+]1(C)CCC23C4=CC=C(OC)C2Oc2c(O)ccc(c23)CC41.

What is the InChIKey of 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol?

The InChIKey is WPTLLISMMGPESA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23NO3/c1-4-5-11-23(2)12-10-22-15-7-9-18(25-3)21(22)26-20-17(24)8-6-14(19(20)22)13-16(15)23/h1,6-9,16,21H,5,10-13H2,2-3H3/p+1.

What are the key properties of 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol?

3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol has a molecular weight of 350.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-3-ynyl-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-ol is sourced from PubChem (CID 154793120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154793120 — identifiers, structure, computed properties (public domain)

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