2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide)

C107H127N8O24S6+ — CID 157209415

About 2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide)

2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide) (PubChem CID 157209415) has the molecular formula C107H127N8O24S6+ and a molecular weight of 2101.63 g/mol. Its IUPAC name is 2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide)
• PubChem CID: 157209415
• Molecular Formula: C107H127N8O24S6+
• Molecular Weight: 2101.63 g/mol
• Exact Mass: 2099.73
• IUPAC Name: 2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide)
• SMILES: CCCCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCCOC(=O)NCCOCCOCCOCCn3cc(CCC(=O)CCCCc4cccc(C(=C\C=C5\N(CCC)c6ccc7ccc(S(=O)(=O)O)cc7c6C5(C)C)/C=C/C5=[N+](CCCS(=O)(=O)O)c6ccc7c(S(=O)(=O)[O-])cccc7c6C5(C)C)c4)nn3)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C107H126N8O15S3.3O3S/c1-11-13-25-61-113-90-53-44-78-33-20-23-37-85(78)99(90)104(3,4)95(113)41-17-16-18-42-96-105(5,6)100-86-38-24-21-34-79(86)45-54-91(100)114(96)62-26-14-15-27-65-130-103(117)108-59-66-127-68-70-129-71-69-128-67-64-111-75-82(109-110-111)49-50-83(116)36-22-19-31-76-32-28-35-81(73-76)77(47-57-97-107(9,10)102-89-74-84(132(121,122)123)51-43-80(89)46-55-92(102)112(97)60-12-2)48-58-98-106(7,8)101-88-39-29-40-94(133(124,125)126)87(88)52-56-93(101)115(98)63-30-72-131(118,119)120;3*1-4(2)3/h16-18,20-21,23-24,28-29,32-35,37-48,51-58,73-75H,11-15,19,22,25-27,30-31,36,49-50,59-72H2,1-10H3,(H2-2,108,117,118,119,120,121,122,123,124,125,126);;;/p+1
• InChIKey: ARSKAWAJNWZZJK-UHFFFAOYSA-O
• XLogP: 17.73
• TPSA: 445.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 46
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2101.63
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide)?

The IUPAC name of 2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide) (CID 157209415) is 2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide).

What is the SMILES notation for 2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide)?

The canonical SMILES for 2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide) is CCCCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCCOC(=O)NCCOCCOCCOCCn3cc(CCC(=O)CCCCc4cccc(C(=C\C=C5\N(CCC)c6ccc7ccc(S(=O)(=O)O)cc7c6C5(C)C)/C=C/C5=[N+](CCCS(=O)(=O)O)c6ccc7c(S(=O)(=O)[O-])cccc7c6C5(C)C)c4)nn3)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide)?

The InChIKey is ARSKAWAJNWZZJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C107H126N8O15S3.3O3S/c1-11-13-25-61-113-90-53-44-78-33-20-23-37-85(78)99(90)104(3,4)95(113)41-17-16-18-42-96-105(5,6)100-86-38-24-21-34-79(86)45-54-91(100)114(96)62-26-14-15-27-65-130-103(117)108-59-66-127-68-70-129-71-69-128-67-64-111-75-82(109-110-111)49-50-83(116)36-22-19-31-76-32-28-35-81(73-76)77(47-57-97-107(9,10)102-89-74-84(132(121,122)123)51-43-80(89)46-55-92(102)112(97)60-12-2)48-58-98-106(7,8)101-88-39-29-40-94(133(124,125)126)87(88)52-56-93(101)115(98)63-30-72-131(118,119)120;3*1-4(2)3/h16-18,20-21,23-24,28-29,32-35,37-48,51-58,73-75H,11-15,19,22,25-27,30-31,36,49-50,59-72H2,1-10H3,(H2-2,108,117,118,119,120,121,122,123,124,125,126);;;/p+1.

What are the key properties of 2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide)?

2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide) has a molecular weight of 2101.63 g/mol, XLogP of 17.73, 46 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3Z,5E)-3-[3-[7-[1-[2-[2-[2-[2-[6-[(2E)-2-[(2E,4E)-5-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-5-oxoheptyl]phenyl]-5-(1,1-dimethyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-6-sulfonate;tris(sulfur trioxide) is sourced from PubChem (CID 157209415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).