(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole

C39H45N3O2+2 — CID 59821694

About (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole

(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole (PubChem CID 59821694) has the molecular formula C39H45N3O2+2 and a molecular weight of 587.81 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole.

Molecular Properties

• Compound Name: (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
• PubChem CID: 59821694
• Molecular Formula: C39H45N3O2+2
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.35
• IUPAC Name: (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
• SMILES: CCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2Oc2ccc[n+](OC)c2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C39H45N3O2/c1-8-41-33-18-12-10-16-31(33)38(3,4)35(41)24-22-28-20-21-29(37(28)44-30-15-14-26-40(27-30)43-7)23-25-36-39(5,6)32-17-11-13-19-34(32)42(36)9-2/h10-19,22-27H,8-9,20-21H2,1-7H3/q+2
• InChIKey: VDQVTYRBXOSFAH-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 28.59 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole?

The IUPAC name of (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole (CID 59821694) is (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole.

What is the SMILES notation for (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole?

The canonical SMILES for (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole is CCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2Oc2ccc[n+](OC)c2)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole?

The InChIKey is VDQVTYRBXOSFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O2/c1-8-41-33-18-12-10-16-31(33)38(3,4)35(41)24-22-28-20-21-29(37(28)44-30-15-14-26-40(27-30)43-7)23-25-36-39(5,6)32-17-11-13-19-34(32)42(36)9-2/h10-19,22-27H,8-9,20-21H2,1-7H3/q+2.

What are the key properties of (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole?

(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole has a molecular weight of 587.81 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1-methoxypyridin-1-ium-3-yl)oxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindole is sourced from PubChem (CID 59821694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).