(2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole

C40H45N2S+ — CID 58709316

About (2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole

(2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole (PubChem CID 58709316) has the molecular formula C40H45N2S+ and a molecular weight of 585.88 g/mol. Its IUPAC name is (2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole.

Molecular Properties

• Compound Name: (2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole
• PubChem CID: 58709316
• Molecular Formula: C40H45N2S+
• Molecular Weight: 585.88 g/mol
• Exact Mass: 585.33
• IUPAC Name: (2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole
• SMILES: CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C40H45N2S/c1-7-28-42-35-23-14-12-21-33(35)40(4,5)37(42)27-25-30-17-15-16-29(38(30)43-31-18-9-8-10-19-31)24-26-36-39(2,3)32-20-11-13-22-34(32)41(36)6/h8-14,18-27H,7,15-17,28H2,1-6H3/q+1
• InChIKey: MRBAXIPRQKHPBD-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 6.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.88
LogP ≤ 5	10.50
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)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole?

The IUPAC name of (2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole (CID 58709316) is (2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole.

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

The canonical SMILES for (2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole is CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21.

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

The InChIKey is MRBAXIPRQKHPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N2S/c1-7-28-42-35-23-14-12-21-33(35)40(4,5)37(42)27-25-30-17-15-16-29(38(30)43-31-18-9-8-10-19-31)24-26-36-39(2,3)32-20-11-13-22-34(32)41(36)6/h8-14,18-27H,7,15-17,28H2,1-6H3/q+1.

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

(2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole has a molecular weight of 585.88 g/mol, XLogP of 10.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole is sourced from PubChem (CID 58709316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).