3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol

C37H41ClNO2+ — CID 10372040

About 3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol

3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol (PubChem CID 10372040) has the molecular formula C37H41ClNO2+ and a molecular weight of 567.19 g/mol. Its IUPAC name is 3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol.

Molecular Properties

• Compound Name: 3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol
• PubChem CID: 10372040
• Molecular Formula: C37H41ClNO2+
• Molecular Weight: 567.19 g/mol
• Exact Mass: 566.28
• IUPAC Name: 3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol
• SMILES: Oc1cccc(/C=C/c2cc[n+](CCCCCCCCCCOc3ccc(/C=C/c4ccc(Cl)cc4)cc3)cc2)c1
• InChI: InChI=1S/C37H40ClNO2/c38-35-20-16-31(17-21-35)12-13-32-18-22-37(23-19-32)41-29-8-6-4-2-1-3-5-7-26-39-27-24-33(25-28-39)14-15-34-10-9-11-36(40)30-34/h9-25,27-28,30H,1-8,26,29H2/p+1/b13-12+,15-14+
• InChIKey: GTHVARQBJCOJNB-SQIWNDBBSA-O
• XLogP: 9.87
• TPSA: 33.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.19
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol?

The IUPAC name of 3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol (CID 10372040) is 3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol.

What is the SMILES notation for 3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol?

The canonical SMILES for 3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol is Oc1cccc(/C=C/c2cc[n+](CCCCCCCCCCOc3ccc(/C=C/c4ccc(Cl)cc4)cc3)cc2)c1.

What is the InChIKey of 3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol?

The InChIKey is GTHVARQBJCOJNB-SQIWNDBBSA-O. The full InChI is InChI=1S/C37H40ClNO2/c38-35-20-16-31(17-21-35)12-13-32-18-22-37(23-19-32)41-29-8-6-4-2-1-3-5-7-26-39-27-24-33(25-28-39)14-15-34-10-9-11-36(40)30-34/h9-25,27-28,30H,1-8,26,29H2/p+1/b13-12+,15-14+.

What are the key properties of 3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol?

3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol has a molecular weight of 567.19 g/mol, XLogP of 9.87, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[1-[10-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]decyl]pyridin-1-ium-4-yl]ethenyl]phenol is sourced from PubChem (CID 10372040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).