2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate

C51H62ClN2O4+ — CID 54237812

About 2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate

2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate (PubChem CID 54237812) has the molecular formula C51H62ClN2O4+ and a molecular weight of 802.52 g/mol. Its IUPAC name is 2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate
• PubChem CID: 54237812
• Molecular Formula: C51H62ClN2O4+
• Molecular Weight: 802.52 g/mol
• Exact Mass: 801.44
• IUPAC Name: 2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate
• SMILES: CCCCOCC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(CCOC(=O)c4cc(C(C)=O)cc(C(C)(C)C)c4)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C51H62ClN2O4/c1-10-11-29-57-30-27-53-43-21-14-12-19-41(43)50(6,7)45(53)25-23-36-17-16-18-37(47(36)52)24-26-46-51(8,9)42-20-13-15-22-44(42)54(46)28-31-58-48(56)39-32-38(35(2)55)33-40(34-39)49(3,4)5/h12-15,19-26,32-34H,10-11,16-18,27-31H2,1-9H3/q+1
• InChIKey: RDOSSLCDDXVMRQ-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.52
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate?

The IUPAC name of 2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate (CID 54237812) is 2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate.

What is the SMILES notation for 2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate?

The canonical SMILES for 2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate is CCCCOCC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(CCOC(=O)c4cc(C(C)=O)cc(C(C)(C)C)c4)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate?

The InChIKey is RDOSSLCDDXVMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62ClN2O4/c1-10-11-29-57-30-27-53-43-21-14-12-19-41(43)50(6,7)45(53)25-23-36-17-16-18-37(47(36)52)24-26-46-51(8,9)42-20-13-15-22-44(42)54(46)28-31-58-48(56)39-32-38(35(2)55)33-40(34-39)49(3,4)5/h12-15,19-26,32-34H,10-11,16-18,27-31H2,1-9H3/q+1.

What are the key properties of 2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate?

2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate has a molecular weight of 802.52 g/mol, XLogP of 12.08, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[2-[1-(2-butoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]ethyl 3-acetyl-5-tert-butylbenzoate is sourced from PubChem (CID 54237812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).