2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide)

C152H211N21O32S7+2 — CID 165105076

About 2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide)

2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide) (PubChem CID 165105076) has the molecular formula C152H211N21O32S7+2 and a molecular weight of 3068.94 g/mol. Its IUPAC name is 2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide)
• PubChem CID: 165105076
• Molecular Formula: C152H211N21O32S7+2
• Molecular Weight: 3068.94 g/mol
• Exact Mass: 3066.36
• IUPAC Name: 2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide)
• SMILES: CCCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)CCCCCc3nc(CCCCCCC(=O)O)nc(=O)[nH]3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CCCN1C(=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)NCCCNc2nc(NCCCCCC(=O)O)[nH]c(=O)n2)c2cc(C)ccc21.CCCN1C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)NCCCNc2nc(NCCCCCC(C)=O)[nH]c(=O)n2)c2cc(C)ccc21.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C53H71N5O7S.C52H72N8O9S2.C47H66N8O10S2.2O3S/c1-7-8-35-57-44-33-31-39(2)37-42(44)52(3,4)46(57)26-18-10-9-11-19-27-47-53(5,6)43-38-41(66(63,64)65)32-34-45(43)58(47)36-23-15-17-25-40(59)24-16-14-21-29-49-54-48(55-51(62)56-49)28-20-12-13-22-30-50(60)61;1-7-33-59-44-27-25-38(2)36-42(44)52(6,29-17-11-16-24-47(62)53-31-19-32-55-49-56-48(57-50(63)58-49)54-30-18-12-13-21-39(3)61)46(59)23-15-10-8-9-14-22-45-51(4,5)41-37-40(71(67,68)69)26-28-43(41)60(45)34-20-35-70(64,65)66;1-6-28-54-38-22-20-33(2)31-36(38)47(5,24-11-7-9-18-41(56)48-26-14-27-50-44-51-43(52-45(59)53-44)49-25-12-8-10-19-42(57)58)40(54)17-13-16-39-46(3,4)35-32-34(67(63,64)65)21-23-37(35)55(39)29-15-30-66(60,61)62;2*1-4(2)3/h9-11,18-19,26-27,31-34,37-38H,7-8,12-17,20-25,28-30,35-36H2,1-6H3,(H2-,54,55,56,60,61,62,63,64,65);8-10,14-15,22-23,25-28,36-37H,7,11-13,16-21,24,29-35H2,1-6H3,(H5-,53,54,55,56,57,58,62,63,64,65,66,67,68,69);13,16-17,20-23,31-32H,6-12,14-15,18-19,24-30H2,1-5H3,(H6-,48,49,50,51,52,53,56,57,58,59,60,61,62,63,64,65);;/p+2
• InChIKey: YZIQLVPVDYKOLZ-UHFFFAOYSA-P
• XLogP: 23.28
• TPSA: 786.83 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 83
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3068.94
LogP ≤ 5	23.28
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide)?

The IUPAC name of 2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide) (CID 165105076) is 2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide).

What is the SMILES notation for 2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide)?

The canonical SMILES for 2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide) is CCCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)CCCCCc3nc(CCCCCCC(=O)O)nc(=O)[nH]3)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CCCN1C(=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)NCCCNc2nc(NCCCCCC(=O)O)[nH]c(=O)n2)c2cc(C)ccc21.CCCN1C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)NCCCNc2nc(NCCCCCC(C)=O)[nH]c(=O)n2)c2cc(C)ccc21.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide)?

The InChIKey is YZIQLVPVDYKOLZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C53H71N5O7S.C52H72N8O9S2.C47H66N8O10S2.2O3S/c1-7-8-35-57-44-33-31-39(2)37-42(44)52(3,4)46(57)26-18-10-9-11-19-27-47-53(5,6)43-38-41(66(63,64)65)32-34-45(43)58(47)36-23-15-17-25-40(59)24-16-14-21-29-49-54-48(55-51(62)56-49)28-20-12-13-22-30-50(60)61;1-7-33-59-44-27-25-38(2)36-42(44)52(6,29-17-11-16-24-47(62)53-31-19-32-55-49-56-48(57-50(63)58-49)54-30-18-12-13-21-39(3)61)46(59)23-15-10-8-9-14-22-45-51(4,5)41-37-40(71(67,68)69)26-28-43(41)60(45)34-20-35-70(64,65)66;1-6-28-54-38-22-20-33(2)31-36(38)47(5,24-11-7-9-18-41(56)48-26-14-27-50-44-51-43(52-45(59)53-44)49-25-12-8-10-19-42(57)58)40(54)17-13-16-39-46(3,4)35-32-34(67(63,64)65)21-23-37(35)55(39)29-15-30-66(60,61)62;2*1-4(2)3/h9-11,18-19,26-27,31-34,37-38H,7-8,12-17,20-25,28-30,35-36H2,1-6H3,(H2-,54,55,56,60,61,62,63,64,65);8-10,14-15,22-23,25-28,36-37H,7,11-13,16-21,24,29-35H2,1-6H3,(H5-,53,54,55,56,57,58,62,63,64,65,66,67,68,69);13,16-17,20-23,31-32H,6-12,14-15,18-19,24-30H2,1-5H3,(H6-,48,49,50,51,52,53,56,57,58,59,60,61,62,63,64,65);;/p+2.

What are the key properties of 2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide)?

2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide) has a molecular weight of 3068.94 g/mol, XLogP of 23.28, 83 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide) is sourced from PubChem (CID 165105076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).