2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide)

C114H143N15O39S10 — CID 161180763

About 2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide)

2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide) (PubChem CID 161180763) has the molecular formula C114H143N15O39S10 and a molecular weight of 2668.13 g/mol. Its IUPAC name is 2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide)
• PubChem CID: 161180763
• Molecular Formula: C114H143N15O39S10
• Molecular Weight: 2668.13 g/mol
• Exact Mass: 2665.69
• IUPAC Name: 2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide)
• SMILES: CCCC1(C)C(=CC=CC2=[N+](CCCCCC(=O)NC3CCN(c4nc(C)nc(N5CCC(C(=O)ON6C(=O)c7ccccc7C6=O)CC5)n4)CC3)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)[O-])cccc3c21.CCNC(=O)c1cc(C(=O)NCCS(=O)(=O)[O-])c2c(c1)N(CCCS(=O)(=O)O)C(=CC=CC1=[N+](CCCS(=O)(=O)O)c3ccc(C(=O)CCCCCCC(=O)NC4CCN(C)CC4)cc3C1(C)C)C2(C)C.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C65H73N9O14S3.C49H70N6O13S3.4O3S/c1-6-33-65(5)55(73(35-15-40-89(79,80)81)51-28-26-45-47(58(51)65)19-13-21-53(45)91(85,86)87)23-14-22-54-64(3,4)57-46-18-12-20-52(90(82,83)84)44(46)25-27-50(57)72(54)34-11-7-8-24-56(75)68-43-31-38-71(39-32-43)63-67-41(2)66-62(69-63)70-36-29-42(30-37-70)61(78)88-74-59(76)48-16-9-10-17-49(48)60(74)77;1-7-50-46(58)35-31-37(47(59)51-23-30-71(66,67)68)45-40(33-35)55(25-14-29-70(63,64)65)43(49(45,4)5)17-12-16-42-48(2,3)38-32-34(19-20-39(38)54(42)24-13-28-69(60,61)62)41(56)15-10-8-9-11-18-44(57)52-36-21-26-53(6)27-22-36;4*1-4(2)3/h9-10,12-14,16-23,25-28,42-43H,6-8,11,15,24,29-40H2,1-5H3,(H3-,68,75,79,80,81,82,83,84,85,86,87);12,16-17,19-20,31-33,36H,7-11,13-15,18,21-30H2,1-6H3,(H5-,50,51,52,57,58,59,60,61,62,63,64,65,66,67,68)
• InChIKey: USKOWMWHELHRPF-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 794.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 46
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2668.13
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide)?

The IUPAC name of 2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide) (CID 161180763) is 2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide).

What is the SMILES notation for 2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide)?

The canonical SMILES for 2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide) is CCCC1(C)C(=CC=CC2=[N+](CCCCCC(=O)NC3CCN(c4nc(C)nc(N5CCC(C(=O)ON6C(=O)c7ccccc7C6=O)CC5)n4)CC3)c3ccc4c(S(=O)(=O)O)cccc4c3C2(C)C)N(CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)[O-])cccc3c21.CCNC(=O)c1cc(C(=O)NCCS(=O)(=O)[O-])c2c(c1)N(CCCS(=O)(=O)O)C(=CC=CC1=[N+](CCCS(=O)(=O)O)c3ccc(C(=O)CCCCCCC(=O)NC4CCN(C)CC4)cc3C1(C)C)C2(C)C.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide)?

The InChIKey is USKOWMWHELHRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H73N9O14S3.C49H70N6O13S3.4O3S/c1-6-33-65(5)55(73(35-15-40-89(79,80)81)51-28-26-45-47(58(51)65)19-13-21-53(45)91(85,86)87)23-14-22-54-64(3,4)57-46-18-12-20-52(90(82,83)84)44(46)25-27-50(57)72(54)34-11-7-8-24-56(75)68-43-31-38-71(39-32-43)63-67-41(2)66-62(69-63)70-36-29-42(30-37-70)61(78)88-74-59(76)48-16-9-10-17-49(48)60(74)77;1-7-50-46(58)35-31-37(47(59)51-23-30-71(66,67)68)45-40(33-35)55(25-14-29-70(63,64)65)43(49(45,4)5)17-12-16-42-48(2,3)38-32-34(19-20-39(38)54(42)24-13-28-69(60,61)62)41(56)15-10-8-9-11-18-44(57)52-36-21-26-53(6)27-22-36;4*1-4(2)3/h9-10,12-14,16-23,25-28,42-43H,6-8,11,15,24,29-40H2,1-5H3,(H3-,68,75,79,80,81,82,83,84,85,86,87);12,16-17,19-20,31-33,36H,7-11,13-15,18,21-30H2,1-6H3,(H5-,50,51,52,57,58,59,60,61,62,63,64,65,66,67,68);;;;.

What are the key properties of 2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide)?

2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide) has a molecular weight of 2668.13 g/mol, XLogP of 9.22, 46 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[3,3-dimethyl-5-[8-[(1-methylpiperidin-4-yl)amino]-8-oxooctanoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-6-(ethylcarbamoyl)-3,3-dimethyl-1-(3-sulfopropyl)indole-4-carbonyl]amino]ethanesulfonate;2-[3-[3-[6-[[1-[4-[4-(1,3-dioxoisoindol-2-yl)oxycarbonylpiperidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-propyl-3-(3-sulfopropyl)benzo[e]indole-6-sulfonate;tetrakis(sulfur trioxide) is sourced from PubChem (CID 161180763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).