1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide

C31H37IN2 — CID 174109944

About 1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide

1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide (PubChem CID 174109944) has the molecular formula C31H37IN2 and a molecular weight of 569.59 g/mol. Its IUPAC name is 1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide.

Molecular Properties

• Compound Name: 1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide
• PubChem CID: 174109944
• Molecular Formula: C31H37IN2
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.23
• IUPAC Name: 1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide
• SMILES: [2H]C(=CC1=[N+](C)c2ccc(C)cc2C1(C)C)C([2H])=C([2H])C([2H])=C([2H])C=C1N(C)c2ccc(C)cc2C1(C)C.[I-]
• InChI: InChI=1S/C31H37N2.HI/c1-22-16-18-26-24(20-22)30(3,4)28(32(26)7)14-12-10-9-11-13-15-29-31(5,6)25-21-23(2)17-19-27(25)33(29)8;/h9-21H,1-8H3;1H/q+1;/p-1/i9D,10D,11D,12D,13D
• InChIKey: VMWAWIACEWMUCP-DXCCDNCZSA-M
• XLogP: 4.29
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide?

The IUPAC name of 1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide (CID 174109944) is 1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide.

What is the SMILES notation for 1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide?

The canonical SMILES for 1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide is [2H]C(=CC1=[N+](C)c2ccc(C)cc2C1(C)C)C([2H])=C([2H])C([2H])=C([2H])C=C1N(C)c2ccc(C)cc2C1(C)C.[I-].

What is the InChIKey of 1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide?

The InChIKey is VMWAWIACEWMUCP-DXCCDNCZSA-M. The full InChI is InChI=1S/C31H37N2.HI/c1-22-16-18-26-24(20-22)30(3,4)28(32(26)7)14-12-10-9-11-13-15-29-31(5,6)25-21-23(2)17-19-27(25)33(29)8;/h9-21H,1-8H3;1H/q+1;/p-1/i9D,10D,11D,12D,13D;.

What are the key properties of 1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide?

1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide has a molecular weight of 569.59 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3,5-tetramethyl-2-[2,3,4,5,6-pentadeuterio-7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole iodide is sourced from PubChem (CID 174109944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).