(2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

C57H64N3O17S4+ — CID 86272815

IUPAC(2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)OCC(C(=O)OC3CC4C(O)[C@H](C3)N4C)c3ccccc3)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIInChI=1S/C57H63N3O17S4/c1-7-59-43-24-22-38-40(29-36(78(64,65)66)31-47(38)80(70,71)72)52(43)56(2,3)49(59)19-13-9-14-20-50-57(4,5)53-41-30-37(79(67,68)69)32-48(81(73,74)75)39(41)23-25-44(53)60(50)26-16-10-15-21-51(61)76-33-42(34-17-11-8-12-18-34)55(63)77-35-27-45-54(62)46(28-35)58(45)6/h8-9,11-14,17-20,22-25,29-32,35,42,45-46,54,62H,7,10,15-16,21,26-28,33H2,1-6H3,(H3-,64,65,66,67,68,69,70,71,72,73,74,75)/p+1/t35?,42?,45-,46?,54?/m0/s1
InChIKeyBTAVTUVYBLLWJL-KACDXOOPSA-O
MW1191.41 g/mol
LogP7.81
Rot. Bonds19

About (2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

(2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 86272815) has the molecular formula C57H64N3O17S4+ and a molecular weight of 1191.41 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

Compound Name(2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
PubChem CID86272815
Molecular FormulaC57H64N3O17S4+
Molecular Weight1191.41 g/mol
Exact Mass1190.31
IUPAC Name(2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)OCC(C(=O)OC3CC4C(O)[C@H](C3)N4C)c3ccccc3)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
InChIInChI=1S/C57H63N3O17S4/c1-7-59-43-24-22-38-40(29-36(78(64,65)66)31-47(38)80(70,71)72)52(43)56(2,3)49(59)19-13-9-14-20-50-57(4,5)53-41-30-37(79(67,68)69)32-48(81(73,74)75)39(41)23-25-44(53)60(50)26-16-10-15-21-51(61)76-33-42(34-17-11-8-12-18-34)55(63)77-35-27-45-54(62)46(28-35)58(45)6/h8-9,11-14,17-20,22-25,29-32,35,42,45-46,54,62H,7,10,15-16,21,26-28,33H2,1-6H3,(H3-,64,65,66,67,68,69,70,71,72,73,74,75)/p+1/t35?,42?,45-,46?,54?/m0/s1
InChIKeyBTAVTUVYBLLWJL-KACDXOOPSA-O
XLogP7.81
TPSA299.80 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.41
LogP ≤ 57.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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'}

Analyze (2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid with MolForge

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Related Compounds

2-[5-(3-ethyl-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-3-ium-8-sulfonic acid
CID 159979647
(2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
CID 170900512
6-[2-[(1E,3E,5Z)-5-[3-ethyl-1,1-dimethyl-6-sulfo-8-(trihydroxy-λ4-sulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 155023836
2-[(1E,3E,5E)-5-[3-ethyl-1,1-dimethyl-8-sulfo-6-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-3-[6-(methylamino)-6-oxohexyl]benzo[e]indol-3-ium-6,8-disulfonic acid
CID 58769352
3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
CID 164577146
6-[2-[(1E,3E,5Z,7Z)-7-[3-ethyl-1,1-dimethyl-6,8-bis(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 100911103
6-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
CID 158300187
(2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
CID 146680164
(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(Z)-3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
CID 137181212
3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(1E,3E)-5-(3-ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-6-sulfonate
CID 164577148
(2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid
CID 160588682
3-(5-carboxypentyl)-2-[3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate
CID 138112815

Frequently Asked Questions

What is the IUPAC name of (2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?
The IUPAC name of (2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (CID 86272815) is (2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.
What is the SMILES notation for (2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?
The canonical SMILES for (2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)OCC(C(=O)OC3CC4C(O)[C@H](C3)N4C)c3ccccc3)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.
What is the InChIKey of (2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?
The InChIKey is BTAVTUVYBLLWJL-KACDXOOPSA-O. The full InChI is InChI=1S/C57H63N3O17S4/c1-7-59-43-24-22-38-40(29-36(78(64,65)66)31-47(38)80(70,71)72)52(43)56(2,3)49(59)19-13-9-14-20-50-57(4,5)53-41-30-37(79(67,68)69)32-48(81(73,74)75)39(41)23-25-44(53)60(50)26-16-10-15-21-51(61)76-33-42(34-17-11-8-12-18-34)55(63)77-35-27-45-54(62)46(28-35)58(45)6/h8-9,11-14,17-20,22-25,29-32,35,42,45-46,54,62H,7,10,15-16,21,26-28,33H2,1-6H3,(H3-,64,65,66,67,68,69,70,71,72,73,74,75)/p+1/t35?,42?,45-,46?,54?/m0/s1.
What are the key properties of (2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?
(2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 1191.41 g/mol, XLogP of 7.81, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-ethyl-2-[(2E,4E)-5-[3-[6-[(2S)-3-[[(5S)-7-hydroxy-6-methyl-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-3-oxo-2-phenylpropoxy]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 86272815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).