1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium

C29H30NO+ — CID 146012665

About 1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium

1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium (PubChem CID 146012665) has the molecular formula C29H30NO+ and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium.

Molecular Properties

• Compound Name: 1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
• PubChem CID: 146012665
• Molecular Formula: C29H30NO+
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.23
• IUPAC Name: 1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium
• SMILES: CC[N+]1=C(/C=C/c2ccc(/C=C/c3ccc(OC)cc3)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C29H30NO/c1-5-30-27-9-7-6-8-26(27)29(2,3)28(30)21-18-23-13-10-22(11-14-23)12-15-24-16-19-25(31-4)20-17-24/h6-21H,5H2,1-4H3/q+1/b15-12+,21-18+
• InChIKey: UUXXQNANHVCOOP-RJXZOYSOSA-N
• XLogP: 6.98
• TPSA: 12.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium?

The IUPAC name of 1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium (CID 146012665) is 1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium.

What is the SMILES notation for 1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium?

The canonical SMILES for 1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium is CC[N+]1=C(/C=C/c2ccc(/C=C/c3ccc(OC)cc3)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of 1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium?

The InChIKey is UUXXQNANHVCOOP-RJXZOYSOSA-N. The full InChI is InChI=1S/C29H30NO/c1-5-30-27-9-7-6-8-26(27)29(2,3)28(30)21-18-23-13-10-22(11-14-23)12-15-24-16-19-25(31-4)20-17-24/h6-21H,5H2,1-4H3/q+1/b15-12+,21-18+.

What are the key properties of 1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium?

1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium has a molecular weight of 408.57 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(E)-2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-3,3-dimethylindol-1-ium is sourced from PubChem (CID 146012665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).