(2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole

C37H45N3+2 — CID 176779961

About (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole

(2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole (PubChem CID 176779961) has the molecular formula C37H45N3+2 and a molecular weight of 531.79 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole.

Molecular Properties

• Compound Name: (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole
• PubChem CID: 176779961
• Molecular Formula: C37H45N3+2
• Molecular Weight: 531.79 g/mol
• Exact Mass: 531.36
• IUPAC Name: (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole
• SMILES: CCCN1/C(=C/C=C(/C=C/C2=[N+](CCC)c3ccccc3C2(C)C)c2cc[n+](C)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H45N3/c1-8-24-39-32-16-12-10-14-30(32)36(3,4)34(39)20-18-28(29-22-26-38(7)27-23-29)19-21-35-37(5,6)31-15-11-13-17-33(31)40(35)25-9-2/h10-23,26-27H,8-9,24-25H2,1-7H3/q+2
• InChIKey: XRTZFVJDKCDEOG-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 10.13 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.79
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole?

The IUPAC name of (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole (CID 176779961) is (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole.

What is the SMILES notation for (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole?

The canonical SMILES for (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole is CCCN1/C(=C/C=C(/C=C/C2=[N+](CCC)c3ccccc3C2(C)C)c2cc[n+](C)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole?

The InChIKey is XRTZFVJDKCDEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3/c1-8-24-39-32-16-12-10-14-30(32)36(3,4)34(39)20-18-28(29-22-26-38(7)27-23-29)19-21-35-37(5,6)31-15-11-13-17-33(31)40(35)25-9-2/h10-23,26-27H,8-9,24-25H2,1-7H3/q+2.

What are the key properties of (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole?

(2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole has a molecular weight of 531.79 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-(1-methylpyridin-1-ium-4-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-propylindole is sourced from PubChem (CID 176779961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).