(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate

C27H33F6N2O2P — CID 11757565

About (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate

(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate (PubChem CID 11757565) has the molecular formula C27H33F6N2O2P and a molecular weight of 562.54 g/mol. Its IUPAC name is (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate.

Molecular Properties

• Compound Name: (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate
• PubChem CID: 11757565
• Molecular Formula: C27H33F6N2O2P
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.22
• IUPAC Name: (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate
• SMILES: COc1ccc2c(c1)C(C)(C)C(/C=C/C=C1/N(C)c3ccc(OC)cc3C1(C)C)=[N+]2C.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C27H33N2O2.F6P/c1-26(2)20-16-18(30-7)12-14-22(20)28(5)24(26)10-9-11-25-27(3,4)21-17-19(31-8)13-15-23(21)29(25)6;1-7(2,3,4,5)6/h9-17H,1-8H3;/q+1;-1
• InChIKey: RCJOJMVPANALDL-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 24.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate?

The IUPAC name of (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate (CID 11757565) is (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate.

What is the SMILES notation for (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate?

The canonical SMILES for (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate is COc1ccc2c(c1)C(C)(C)C(/C=C/C=C1/N(C)c3ccc(OC)cc3C1(C)C)=[N+]2C.F[P-](F)(F)(F)(F)F.

What is the InChIKey of (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate?

The InChIKey is RCJOJMVPANALDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2O2.F6P/c1-26(2)20-16-18(30-7)12-14-22(20)28(5)24(26)10-9-11-25-27(3,4)21-17-19(31-8)13-15-23(21)29(25)6;1-7(2,3,4,5)6/h9-17H,1-8H3;/q+1;-1.

What are the key properties of (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate?

(2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate has a molecular weight of 562.54 g/mol, XLogP of 8.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-methoxy-2-[(E)-3-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1,3,3-trimethylindole hexafluorophosphate is sourced from PubChem (CID 11757565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).