(1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C28H27N2O+ — CID 7675113

About (1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7675113) has the molecular formula C28H27N2O+ and a molecular weight of 407.54 g/mol. Its IUPAC name is (1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7675113
• Molecular Formula: C28H27N2O+
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.21
• IUPAC Name: (1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1ccc(-c2ccc3ccccc3c2)c2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccccc2)C1
• InChI: InChI=1S/C28H26N2O/c31-27-13-12-26(24-11-10-22-8-4-5-9-23(22)15-24)28-25-14-21(18-30(27)28)17-29(19-25)16-20-6-2-1-3-7-20/h1-13,15,21,25H,14,16-19H2/p+1/t21-,25+/m0/s1
• InChIKey: JDSYGKFRZGCAOP-SQJMNOBHSA-O
• XLogP: 3.87
• TPSA: 26.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7675113) is (1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1ccc(-c2ccc3ccccc3c2)c2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccccc2)C1.

What is the InChIKey of (1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is JDSYGKFRZGCAOP-SQJMNOBHSA-O. The full InChI is InChI=1S/C28H26N2O/c31-27-13-12-26(24-11-10-22-8-4-5-9-23(22)15-24)28-25-14-21(18-30(27)28)17-29(19-25)16-20-6-2-1-3-7-20/h1-13,15,21,25H,14,16-19H2/p+1/t21-,25+/m0/s1.

What are the key properties of (1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 407.54 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7675113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).