2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole

C41H47N2O4S+ — CID 76799482

About 2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole

2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole (PubChem CID 76799482) has the molecular formula C41H47N2O4S+ and a molecular weight of 663.90 g/mol. Its IUPAC name is 2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole.

Molecular Properties

• Compound Name: 2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole
• PubChem CID: 76799482
• Molecular Formula: C41H47N2O4S+
• Molecular Weight: 663.90 g/mol
• Exact Mass: 663.33
• IUPAC Name: 2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole
• SMILES: COCCN1C(=CC=C2CCC(C=CC3=[N+](CCOC)c4ccccc4C3(C)C)=C2S(=O)(=O)c2ccccc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C41H47N2O4S/c1-40(2)33-16-10-12-18-35(33)42(26-28-46-5)37(40)24-22-30-20-21-31(39(30)48(44,45)32-14-8-7-9-15-32)23-25-38-41(3,4)34-17-11-13-19-36(34)43(38)27-29-47-6/h7-19,22-25H,20-21,26-29H2,1-6H3/q+1
• InChIKey: YJVIMCVYIXJCTD-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.90
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole?

The IUPAC name of 2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole (CID 76799482) is 2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole.

What is the SMILES notation for 2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole?

The canonical SMILES for 2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole is COCCN1C(=CC=C2CCC(C=CC3=[N+](CCOC)c4ccccc4C3(C)C)=C2S(=O)(=O)c2ccccc2)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole?

The InChIKey is YJVIMCVYIXJCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N2O4S/c1-40(2)33-16-10-12-18-35(33)42(26-28-46-5)37(40)24-22-30-20-21-31(39(30)48(44,45)32-14-8-7-9-15-32)23-25-38-41(3,4)34-17-11-13-19-36(34)43(38)27-29-47-6/h7-19,22-25H,20-21,26-29H2,1-6H3/q+1.

What are the key properties of 2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole?

2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole has a molecular weight of 663.90 g/mol, XLogP of 8.04, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(benzenesulfonyl)-3-[2-[1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole is sourced from PubChem (CID 76799482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).