5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium

C21H24NO2+ — CID 46500406

IUPAC5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium
SMILESCOc1ccc(/C=C/C2=[N+](C)c3ccc(OC)cc3C2(C)C)cc1
InChIInChI=1S/C21H24NO2/c1-21(2)18-14-17(24-5)11-12-19(18)22(3)20(21)13-8-15-6-9-16(23-4)10-7-15/h6-14H,1-5H3/q+1/b13-8+
InChIKeyLAFAMLOHDKFHDU-MDWZMJQESA-N
MW322.43 g/mol
LogP4.42
Rot. Bonds4

About 5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium

5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium (PubChem CID 46500406) has the molecular formula C21H24NO2+ and a molecular weight of 322.43 g/mol. Its IUPAC name is 5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium.

Molecular Properties

Compound Name5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium
PubChem CID46500406
Molecular FormulaC21H24NO2+
Molecular Weight322.43 g/mol
Exact Mass322.18
IUPAC Name5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium
SMILESCOc1ccc(/C=C/C2=[N+](C)c3ccc(OC)cc3C2(C)C)cc1
InChIInChI=1S/C21H24NO2/c1-21(2)18-14-17(24-5)11-12-19(18)22(3)20(21)13-8-15-6-9-16(23-4)10-7-15/h6-14H,1-5H3/q+1/b13-8+
InChIKeyLAFAMLOHDKFHDU-MDWZMJQESA-N
XLogP4.42
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium?
The IUPAC name of 5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium (CID 46500406) is 5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium.
What is the SMILES notation for 5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium?
The canonical SMILES for 5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium is COc1ccc(/C=C/C2=[N+](C)c3ccc(OC)cc3C2(C)C)cc1.
What is the InChIKey of 5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium?
The InChIKey is LAFAMLOHDKFHDU-MDWZMJQESA-N. The full InChI is InChI=1S/C21H24NO2/c1-21(2)18-14-17(24-5)11-12-19(18)22(3)20(21)13-8-15-6-9-16(23-4)10-7-15/h6-14H,1-5H3/q+1/b13-8+.
What are the key properties of 5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium?
5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium has a molecular weight of 322.43 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium is sourced from PubChem (CID 46500406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).