methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate

C44H47Cl2N2O4S+ — CID 58830869

About methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate

methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate (PubChem CID 58830869) has the molecular formula C44H47Cl2N2O4S+ and a molecular weight of 770.84 g/mol. Its IUPAC name is methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate
• PubChem CID: 58830869
• Molecular Formula: C44H47Cl2N2O4S+
• Molecular Weight: 770.84 g/mol
• Exact Mass: 769.26
• IUPAC Name: methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate
• SMILES: COC(=O)CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC(=O)OC)c4ccc(Cl)cc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2cc(Cl)ccc21
• InChI: InChI=1S/C44H47Cl2N2O4S/c1-43(2)34-27-31(45)17-19-36(34)47(25-23-40(49)51-5)38(43)21-15-29-11-10-12-30(42(29)53-33-13-8-7-9-14-33)16-22-39-44(3,4)35-28-32(46)18-20-37(35)48(39)26-24-41(50)52-6/h7-9,13-22,27-28H,10-12,23-26H2,1-6H3/q+1
• InChIKey: PZEMTWHBOAEEPP-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 58.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.84
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate?

The IUPAC name of methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate (CID 58830869) is methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate.

What is the SMILES notation for methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate?

The canonical SMILES for methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate is COC(=O)CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC(=O)OC)c4ccc(Cl)cc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2cc(Cl)ccc21.

What is the InChIKey of methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate?

The InChIKey is PZEMTWHBOAEEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47Cl2N2O4S/c1-43(2)34-27-31(45)17-19-36(34)47(25-23-40(49)51-5)38(43)21-15-29-11-10-12-30(42(29)53-33-13-8-7-9-14-33)16-22-39-44(3,4)35-28-32(46)18-20-37(35)48(39)26-24-41(50)52-6/h7-9,13-22,27-28H,10-12,23-26H2,1-6H3/q+1.

What are the key properties of methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate?

methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate has a molecular weight of 770.84 g/mol, XLogP of 10.89, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate is sourced from PubChem (CID 58830869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).