2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid

C38H42ClN2O3S+ — CID 172641391

About 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid

2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid (PubChem CID 172641391) has the molecular formula C38H42ClN2O3S+ and a molecular weight of 642.29 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid
• PubChem CID: 172641391
• Molecular Formula: C38H42ClN2O3S+
• Molecular Weight: 642.29 g/mol
• Exact Mass: 641.26
• IUPAC Name: 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid
• SMILES: CN1C(=CC=C2CCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C31H34ClN2.C7H8O3S/c1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-14,17-20H,15-16H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1
• InChIKey: QCVUQADFHDUPLD-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 60.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.29
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid?

The IUPAC name of 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid (CID 172641391) is 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid?

The canonical SMILES for 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid is CN1C(=CC=C2CCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid?

The InChIKey is QCVUQADFHDUPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN2.C7H8O3S/c1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-14,17-20H,15-16H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;.

What are the key properties of 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid?

2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid has a molecular weight of 642.29 g/mol, XLogP of 9.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 172641391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).