4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C40H49ClN2O5S — CID 157091320

About 4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 157091320) has the molecular formula C40H49ClN2O5S and a molecular weight of 705.36 g/mol. Its IUPAC name is 4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 157091320
• Molecular Formula: C40H49ClN2O5S
• Molecular Weight: 705.36 g/mol
• Exact Mass: 704.31
• IUPAC Name: 4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCOC=O)c4ccccc4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)[O-])c2ccccc21
• InChI: InChI=1S/C40H49ClN2O5S/c1-39(2)32-17-6-8-19-34(32)42(25-10-5-12-27-48-29-44)36(39)23-21-30-15-14-16-31(38(30)41)22-24-37-40(3,4)33-18-7-9-20-35(33)43(37)26-11-13-28-49(45,46)47/h6-9,17-24,29H,5,10-16,25-28H2,1-4H3
• InChIKey: PYEHBGBCOHPAKH-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.36
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 157091320) is 4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCOC=O)c4ccccc4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)[O-])c2ccccc21.

What is the InChIKey of 4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is PYEHBGBCOHPAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49ClN2O5S/c1-39(2)32-17-6-8-19-34(32)42(25-10-5-12-27-48-29-44)36(39)23-21-30-15-14-16-31(38(30)41)22-24-37-40(3,4)33-18-7-9-20-35(33)43(37)26-11-13-28-49(45,46)47/h6-9,17-24,29H,5,10-16,25-28H2,1-4H3.

What are the key properties of 4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 705.36 g/mol, XLogP of 8.57, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-chloro-3-[2-[1-(5-formyloxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 157091320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).