(2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole

C29H34ClN2O2+ — CID 122534571

About (2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole

(2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole (PubChem CID 122534571) has the molecular formula C29H34ClN2O2+ and a molecular weight of 478.06 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole.

Molecular Properties

• Compound Name: (2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole
• PubChem CID: 122534571
• Molecular Formula: C29H34ClN2O2+
• Molecular Weight: 478.06 g/mol
• Exact Mass: 477.23
• IUPAC Name: (2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole
• SMILES: COc1ccc2c(c1)C(C)(C)C(/C=C/C(Cl)=C/C=C1/N(C)c3ccc(OC)cc3C1(C)C)=[N+]2C
• InChI: InChI=1S/C29H34ClN2O2/c1-28(2)22-17-20(33-7)11-13-24(22)31(5)26(28)15-9-19(30)10-16-27-29(3,4)23-18-21(34-8)12-14-25(23)32(27)6/h9-18H,1-8H3/q+1
• InChIKey: QXVSKFQEIZJWHY-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 24.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.06
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole?

The IUPAC name of (2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole (CID 122534571) is (2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole.

What is the SMILES notation for (2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole?

The canonical SMILES for (2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole is COc1ccc2c(c1)C(C)(C)C(/C=C/C(Cl)=C/C=C1/N(C)c3ccc(OC)cc3C1(C)C)=[N+]2C.

What is the InChIKey of (2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole?

The InChIKey is QXVSKFQEIZJWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN2O2/c1-28(2)22-17-20(33-7)11-13-24(22)31(5)26(28)15-9-19(30)10-16-27-29(3,4)23-18-21(34-8)12-14-25(23)32(27)6/h9-18H,1-8H3/q+1.

What are the key properties of (2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole?

(2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole has a molecular weight of 478.06 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z,4E)-3-chloro-5-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3,3-trimethylindole is sourced from PubChem (CID 122534571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).