5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole

C23H26ClN2+ — CID 59050810

About 5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole

5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole (PubChem CID 59050810) has the molecular formula C23H26ClN2+ and a molecular weight of 365.93 g/mol. Its IUPAC name is 5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole.

Molecular Properties

• Compound Name: 5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole
• PubChem CID: 59050810
• Molecular Formula: C23H26ClN2+
• Molecular Weight: 365.93 g/mol
• Exact Mass: 365.18
• IUPAC Name: 5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole
• SMILES: CN1C(=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2cc(Cl)ccc21
• InChI: InChI=1S/C23H26ClN2/c1-22(2)16-9-7-8-10-18(16)25(5)20(22)14-21-23(3,4)17-13-15(24)11-12-19(17)26(21)6/h7-14H,1-6H3/q+1
• InChIKey: WDUYWGYDMBVXAR-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.93
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole?

The IUPAC name of 5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole (CID 59050810) is 5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole.

What is the SMILES notation for 5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole?

The canonical SMILES for 5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole is CN1C(=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2cc(Cl)ccc21.

What is the InChIKey of 5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole?

The InChIKey is WDUYWGYDMBVXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN2/c1-22(2)16-9-7-8-10-18(16)25(5)20(22)14-21-23(3,4)17-13-15(24)11-12-19(17)26(21)6/h7-14H,1-6H3/q+1.

What are the key properties of 5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole?

5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole has a molecular weight of 365.93 g/mol, XLogP of 5.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1,3,3-trimethyl-2-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]indole is sourced from PubChem (CID 59050810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).