(1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H31N2O3+ — CID 154809083

About (1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 154809083) has the molecular formula C23H31N2O3+ and a molecular weight of 383.51 g/mol. Its IUPAC name is (1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 154809083
• Molecular Formula: C23H31N2O3+
• Molecular Weight: 383.51 g/mol
• Exact Mass: 383.23
• IUPAC Name: (1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cc1cc(C)c(OCC(O)C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(C)c1
• InChI: InChI=1S/C23H30N2O3/c1-15-7-16(2)23(17(3)8-15)28-14-20(26)13-24-10-18-9-19(12-24)21-5-4-6-22(27)25(21)11-18/h4-8,18-20,26H,9-14H2,1-3H3/p+1/t18-,19+,20?/m1/s1
• InChIKey: KWKRIGZKAKCZPZ-LFPSWIHMSA-O
• XLogP: 1.22
• TPSA: 55.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.51
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 154809083) is (1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cc(C)c(OCC(O)C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(C)c1.

What is the InChIKey of (1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is KWKRIGZKAKCZPZ-LFPSWIHMSA-O. The full InChI is InChI=1S/C23H30N2O3/c1-15-7-16(2)23(17(3)8-15)28-14-20(26)13-24-10-18-9-19(12-24)21-5-4-6-22(27)25(21)11-18/h4-8,18-20,26H,9-14H2,1-3H3/p+1/t18-,19+,20?/m1/s1.

What are the key properties of (1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 383.51 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 154809083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).