(2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole

C40H45N2O+ — CID 46783899

About (2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole

(2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole (PubChem CID 46783899) has the molecular formula C40H45N2O+ and a molecular weight of 569.81 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
• PubChem CID: 46783899
• Molecular Formula: C40H45N2O+
• Molecular Weight: 569.81 g/mol
• Exact Mass: 569.35
• IUPAC Name: (2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
• SMILES: COc1ccc(C2=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CC(C)C/C2=C\C=C2\N(C)c3ccccc3C2(C)C)cc1
• InChI: InChI=1S/C40H45N2O/c1-27-25-29(19-23-36-39(2,3)32-13-9-11-15-34(32)41(36)6)38(28-17-21-31(43-8)22-18-28)30(26-27)20-24-37-40(4,5)33-14-10-12-16-35(33)42(37)7/h9-24,27H,25-26H2,1-8H3/q+1
• InChIKey: SDSBYTFCSGOIRO-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.81
LogP ≤ 5	9.38
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-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole?

The IUPAC name of (2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole (CID 46783899) is (2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole?

The canonical SMILES for (2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole is COc1ccc(C2=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CC(C)C/C2=C\C=C2\N(C)c3ccccc3C2(C)C)cc1.

What is the InChIKey of (2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole?

The InChIKey is SDSBYTFCSGOIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N2O/c1-27-25-29(19-23-36-39(2,3)32-13-9-11-15-34(32)41(36)6)38(28-17-21-31(43-8)22-18-28)30(26-27)20-24-37-40(4,5)33-14-10-12-16-35(33)42(37)7/h9-24,27H,25-26H2,1-8H3/q+1.

What are the key properties of (2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole?

(2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole has a molecular weight of 569.81 g/mol, XLogP of 9.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-(4-methoxyphenyl)-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole is sourced from PubChem (CID 46783899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).