5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole

C32H35Cl2N2+ — CID 59951550

About 5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole

5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole (PubChem CID 59951550) has the molecular formula C32H35Cl2N2+ and a molecular weight of 518.55 g/mol. Its IUPAC name is 5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole.

Molecular Properties

• Compound Name: 5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
• PubChem CID: 59951550
• Molecular Formula: C32H35Cl2N2+
• Molecular Weight: 518.55 g/mol
• Exact Mass: 517.22
• IUPAC Name: 5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
• SMILES: CC1=C(C=CC2=[N+](C)c3ccc(Cl)cc3C2(C)C)CC/C1=C\C=C1N(C)c2ccc(Cl)cc2C1(C)C
• InChI: InChI=1S/C32H35Cl2N2/c1-20-21(10-16-29-31(2,3)25-18-23(33)12-14-27(25)35(29)6)8-9-22(20)11-17-30-32(4,5)26-19-24(34)13-15-28(26)36(30)7/h10-19H,8-9H2,1-7H3/q+1
• InChIKey: FDQZBTWODBKZPW-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole?

The IUPAC name of 5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole (CID 59951550) is 5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole.

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

The canonical SMILES for 5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole is CC1=C(C=CC2=[N+](C)c3ccc(Cl)cc3C2(C)C)CC/C1=C\C=C1N(C)c2ccc(Cl)cc2C1(C)C.

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

The InChIKey is FDQZBTWODBKZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N2/c1-20-21(10-16-29-31(2,3)25-18-23(33)12-14-27(25)35(29)6)8-9-22(20)11-17-30-32(4,5)26-19-24(34)13-15-28(26)36(30)7/h10-19H,8-9H2,1-7H3/q+1.

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

5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole has a molecular weight of 518.55 g/mol, XLogP of 8.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(2E)-2-[3-[2-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole is sourced from PubChem (CID 59951550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).