4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate

C145H193Cl5F3N9O27SSi3 — CID 159630684

About 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate

4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate (PubChem CID 159630684) has the molecular formula C145H193Cl5F3N9O27SSi3 and a molecular weight of 2844.76 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate
• PubChem CID: 159630684
• Molecular Formula: C145H193Cl5F3N9O27SSi3
• Molecular Weight: 2844.76 g/mol
• Exact Mass: 2840.14
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate
• SMILES: CCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCC(=O)NCCC[Si](OCC)(OCC)OCC)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.CCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCC(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.CCO[Si](CCCNC(=O)OCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCOC(=O)NCCC[Si](OCC)(OCC)OCC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21)(OCC)OCC.O=S(=O)([O-])C(F)(F)F.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C62H85ClN4O10Si2.C45H62ClN3O4Si.C37H43ClN2O2.CHF3O3S.2ClHO4/c1-11-72-78(73-12-2,74-13-3)44-22-38-64-59(68)70-42-40-66-52-34-30-46-24-17-19-28-50(46)56(52)61(7,8)54(66)36-32-48-26-21-27-49(58(48)63)33-37-55-62(9,10)57-51-29-20-18-25-47(51)31-35-53(57)67(55)41-43-71-60(69)65-39-23-45-79(75-14-4,76-15-5)77-16-6;1-9-31-48-38-23-15-13-21-36(38)44(5,6)40(48)27-25-34-19-17-20-35(43(34)46)26-28-41-45(7,8)37-22-14-16-24-39(37)49(41)32-29-42(50)47-30-18-33-54(51-10-2,52-11-3)53-12-4;1-6-24-39-30-17-9-7-15-28(30)36(2,3)32(39)22-20-26-13-11-14-27(35(26)38)21-23-33-37(4,5)29-16-8-10-18-31(29)40(33)25-12-19-34(41)42;2-1(3,4)8(5,6)7;2*2-1(3,4)5/h17-20,24-25,28-37H,11-16,21-23,26-27,38-45H2,1-10H3,(H-,64,65,68,69);13-16,21-28H,9-12,17-20,29-33H2,1-8H3;7-10,15-18,20-23H,6,11-14,19,24-25H2,1-5H3;(H,5,6,7);2*(H,2,3,4,5)
• InChIKey: MPBVKERGZAYKEI-UHFFFAOYSA-N
• XLogP: 23.52
• TPSA: 486.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 56
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2844.76
LogP ≤ 5	23.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate (CID 159630684) is 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate is CCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCC(=O)NCCC[Si](OCC)(OCC)OCC)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.CCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCC(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.CCO[Si](CCCNC(=O)OCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCOC(=O)NCCC[Si](OCC)(OCC)OCC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21)(OCC)OCC.O=S(=O)([O-])C(F)(F)F.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate?

The InChIKey is MPBVKERGZAYKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H85ClN4O10Si2.C45H62ClN3O4Si.C37H43ClN2O2.CHF3O3S.2ClHO4/c1-11-72-78(73-12-2,74-13-3)44-22-38-64-59(68)70-42-40-66-52-34-30-46-24-17-19-28-50(46)56(52)61(7,8)54(66)36-32-48-26-21-27-49(58(48)63)33-37-55-62(9,10)57-51-29-20-18-25-47(51)31-35-53(57)67(55)41-43-71-60(69)65-39-23-45-79(75-14-4,76-15-5)77-16-6;1-9-31-48-38-23-15-13-21-36(38)44(5,6)40(48)27-25-34-19-17-20-35(43(34)46)26-28-41-45(7,8)37-22-14-16-24-39(37)49(41)32-29-42(50)47-30-18-33-54(51-10-2,52-11-3)53-12-4;1-6-24-39-30-17-9-7-15-28(30)36(2,3)32(39)22-20-26-13-11-14-27(35(26)38)21-23-33-37(4,5)29-16-8-10-18-31(29)40(33)25-12-19-34(41)42;2-1(3,4)8(5,6)7;2*2-1(3,4)5/h17-20,24-25,28-37H,11-16,21-23,26-27,38-45H2,1-10H3,(H-,64,65,68,69);13-16,21-28H,9-12,17-20,29-33H2,1-8H3;7-10,15-18,20-23H,6,11-14,19,24-25H2,1-5H3;(H,5,6,7);2*(H,2,3,4,5).

What are the key properties of 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate?

4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate has a molecular weight of 2844.76 g/mol, XLogP of 23.52, 56 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butanoic acid;3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-(3-triethoxysilylpropyl)propanamide;2-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl N-(3-triethoxysilylpropyl)carbamate;trifluoromethanesulfonate;diperchlorate is sourced from PubChem (CID 159630684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).