[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate

C36H43N2O2+ — CID 10349426

About [(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate

[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate (PubChem CID 10349426) has the molecular formula C36H43N2O2+ and a molecular weight of 535.75 g/mol. Its IUPAC name is [(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate.

Molecular Properties

• Compound Name: [(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate
• PubChem CID: 10349426
• Molecular Formula: C36H43N2O2+
• Molecular Weight: 535.75 g/mol
• Exact Mass: 535.33
• IUPAC Name: [(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate
• SMILES: CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2OC(C)=O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C36H43N2O2/c1-8-37-30-19-12-10-17-28(30)35(4,5)32(37)23-21-26-15-14-16-27(34(26)40-25(3)39)22-24-33-36(6,7)29-18-11-13-20-31(29)38(33)9-2/h10-13,17-24H,8-9,14-16H2,1-7H3/q+1
• InChIKey: KEGZDVJKAWLSPC-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 32.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.75
LogP ≤ 5	8.27
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 [(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate?

The IUPAC name of [(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate (CID 10349426) is [(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate.

What is the SMILES notation for [(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate?

The canonical SMILES for [(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate is CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2OC(C)=O)C(C)(C)c2ccccc21.

What is the InChIKey of [(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate?

The InChIKey is KEGZDVJKAWLSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N2O2/c1-8-37-30-19-12-10-17-28(30)35(4,5)32(37)23-21-26-15-14-16-27(34(26)40-25(3)39)22-24-33-36(6,7)29-18-11-13-20-31(29)38(33)9-2/h10-13,17-24H,8-9,14-16H2,1-7H3/q+1.

What are the key properties of [(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate?

[(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate has a molecular weight of 535.75 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate is sourced from PubChem (CID 10349426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).