(1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H25N2O3+ — CID 11941715

About (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11941715) has the molecular formula C20H25N2O3+ and a molecular weight of 341.43 g/mol. Its IUPAC name is (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 11941715
• Molecular Formula: C20H25N2O3+
• Molecular Weight: 341.43 g/mol
• Exact Mass: 341.19
• IUPAC Name: (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: C/C=C/c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](Cc2ccc(CO)o2)C1
• InChI: InChI=1S/C20H24N2O3/c1-2-3-15-4-7-19-16-8-14(10-22(19)20(15)24)9-21(11-16)12-17-5-6-18(13-23)25-17/h2-7,14,16,23H,8-13H2,1H3/p+1/b3-2+/t14-,16+/m0/s1
• InChIKey: VIJSWDKYPLIUNY-OZRQEOMLSA-O
• XLogP: 1.17
• TPSA: 59.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.43
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11941715) is (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C/C=C/c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](Cc2ccc(CO)o2)C1.

What is the InChIKey of (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is VIJSWDKYPLIUNY-OZRQEOMLSA-O. The full InChI is InChI=1S/C20H24N2O3/c1-2-3-15-4-7-19-16-8-14(10-22(19)20(15)24)9-21(11-16)12-17-5-6-18(13-23)25-17/h2-7,14,16,23H,8-13H2,1H3/p+1/b3-2+/t14-,16+/m0/s1.

What are the key properties of (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 341.43 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11941715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).