(1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H33N2O2+ — CID 11941334

About (1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11941334) has the molecular formula C22H33N2O2+ and a molecular weight of 357.52 g/mol. Its IUPAC name is (1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 11941334
• Molecular Formula: C22H33N2O2+
• Molecular Weight: 357.52 g/mol
• Exact Mass: 357.25
• IUPAC Name: (1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(C2CCCCC2)ccc2n1C[C@H]1C[C@@H]2C[NH+](C2CCOCC2)C1
• InChI: InChI=1S/C22H32N2O2/c25-22-20(17-4-2-1-3-5-17)6-7-21-18-12-16(14-24(21)22)13-23(15-18)19-8-10-26-11-9-19/h6-7,16-19H,1-5,8-15H2/p+1/t16-,18+/m0/s1
• InChIKey: TYFJGMRRVOQUEK-FUHWJXTLSA-O
• XLogP: 2.08
• TPSA: 35.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.52
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11941334) is (1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(C2CCCCC2)ccc2n1C[C@H]1C[C@@H]2C[NH+](C2CCOCC2)C1.

What is the InChIKey of (1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is TYFJGMRRVOQUEK-FUHWJXTLSA-O. The full InChI is InChI=1S/C22H32N2O2/c25-22-20(17-4-2-1-3-5-17)6-7-21-18-12-16(14-24(21)22)13-23(15-18)19-8-10-26-11-9-19/h6-7,16-19H,1-5,8-15H2/p+1/t16-,18+/m0/s1.

What are the key properties of (1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 357.52 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11941334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).