(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole

C41H47N2O+ — CID 59021977

About (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole

(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole (PubChem CID 59021977) has the molecular formula C41H47N2O+ and a molecular weight of 583.84 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
• PubChem CID: 59021977
• Molecular Formula: C41H47N2O+
• Molecular Weight: 583.84 g/mol
• Exact Mass: 583.37
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole
• SMILES: CCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C41H47N2O/c1-7-28-42-35-20-14-12-18-33(35)40(3,4)37(42)26-24-30-22-23-31(39(30)44-32-16-10-9-11-17-32)25-27-38-41(5,6)34-19-13-15-21-36(34)43(38)29-8-2/h9-21,24-27H,7-8,22-23,28-29H2,1-6H3/q+1
• InChIKey: DTOQEKVPAQZKBT-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.84
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole (CID 59021977) is (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole is CCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccccc2)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole?

The InChIKey is DTOQEKVPAQZKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N2O/c1-7-28-42-35-20-14-12-18-33(35)40(3,4)37(42)26-24-30-22-23-31(39(30)44-32-16-10-9-11-17-32)25-27-38-41(5,6)34-19-13-15-21-36(34)43(38)29-8-2/h9-21,24-27H,7-8,22-23,28-29H2,1-6H3/q+1.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole?

(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole has a molecular weight of 583.84 g/mol, XLogP of 10.17, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole is sourced from PubChem (CID 59021977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).