1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine

C29H29NOS — CID 22990904

About 1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine

1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine (PubChem CID 22990904) has the molecular formula C29H29NOS and a molecular weight of 439.62 g/mol. Its IUPAC name is 1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine.

Molecular Properties

• Compound Name: 1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
• PubChem CID: 22990904
• Molecular Formula: C29H29NOS
• Molecular Weight: 439.62 g/mol
• Exact Mass: 439.20
• IUPAC Name: 1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
• SMILES: O=S(CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1
• InChI: InChI=1S/C29H29NOS/c31-32(26-11-2-1-3-12-26)22-8-19-30-20-17-25(18-21-30)29-27-13-6-4-9-23(27)15-16-24-10-5-7-14-28(24)29/h1-7,9-16H,8,17-22H2
• InChIKey: WPLZJLXUHGPWNR-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.62
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine?

The IUPAC name of 1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine (CID 22990904) is 1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine.

What is the SMILES notation for 1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine?

The canonical SMILES for 1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine is O=S(CCCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)c1ccccc1.

What is the InChIKey of 1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine?

The InChIKey is WPLZJLXUHGPWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NOS/c31-32(26-11-2-1-3-12-26)22-8-19-30-20-17-25(18-21-30)29-27-13-6-4-9-23(27)15-16-24-10-5-7-14-28(24)29/h1-7,9-16H,8,17-22H2.

What are the key properties of 1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine?

1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine has a molecular weight of 439.62 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine is sourced from PubChem (CID 22990904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).