(2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

C54H58N3O21S5+ — CID 171447017

IUPAC(2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
SMILESCCC[N+]1=C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOC)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2S(=O)(=O)O)C(C)(CCOC)c2c1ccc1ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C54H57N3O21S5/c1-6-24-55-42-16-10-34-8-13-36(80(64,65)66)30-40(34)50(42)53(2,22-26-76-4)46(55)18-11-33(38-14-9-35(29-44(38)82(70,71)72)52(60)78-57-48(58)20-21-49(57)59)12-19-47-54(3,23-27-77-5)51-41-31-37(81(67,68)69)32-45(83(73,74)75)39(41)15-17-43(51)56(47)25-7-28-79(61,62)63/h8-19,29-32H,6-7,20-28H2,1-5H3,(H4-,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75)/p+1
InChIKeyOQLWBKWYAKIYHL-UHFFFAOYSA-O
MW1245.39 g/mol
LogP6.62
Rot. Bonds22

About (2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

(2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (PubChem CID 171447017) has the molecular formula C54H58N3O21S5+ and a molecular weight of 1245.39 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
PubChem CID171447017
Molecular FormulaC54H58N3O21S5+
Molecular Weight1245.39 g/mol
Exact Mass1244.22
IUPAC Name(2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
SMILESCCC[N+]1=C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOC)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2S(=O)(=O)O)C(C)(CCOC)c2c1ccc1ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C54H57N3O21S5/c1-6-24-55-42-16-10-34-8-13-36(80(64,65)66)30-40(34)50(42)53(2,22-26-76-4)46(55)18-11-33(38-14-9-35(29-44(38)82(70,71)72)52(60)78-57-48(58)20-21-49(57)59)12-19-47-54(3,23-27-77-5)51-41-31-37(81(67,68)69)32-45(83(73,74)75)39(41)15-17-43(51)56(47)25-7-28-79(61,62)63/h8-19,29-32H,6-7,20-28H2,1-5H3,(H4-,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75)/p+1
InChIKeyOQLWBKWYAKIYHL-UHFFFAOYSA-O
XLogP6.62
TPSA360.24 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.39
LogP ≤ 56.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid with MolForge

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Related Compounds

(2E)-2-[(2Z,4E)-3-[2-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-bis(3-sulfopropoxy)phenyl]ethynyl]-5-[1-(2-methoxyethyl)-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 171446968
(2E)-2-[(2Z,4E)-3-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfamoyl]-2,6-bis(3-sulfopropoxy)phenyl]-5-[1-(2-methoxyethyl)-1-methyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 171447004
(2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid
CID 89412636
6-[(1E,3Z,5E)-1-[3-butyl-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]-5-[1-methyl-1-propyl-6,8-disulfo-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]penta-1,3-dien-3-yl]pyridine-3-carboxylic acid;bis(sulfur trioxide)
CID 158702462
2-[5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-(2-methoxyethyl)-1-methyl-6-sulfobenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1-(2-methoxyethyl)-1-methyl-3-propylbenzo[e]indol-3-ium-6,8-disulfonic acid
CID 174084710
4-[(1E,3Z,5E)-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-2-ylidene]-1-[1-(2-methoxyethyl)-1-methyl-6-sulfo-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-1,3-dien-3-yl]-3,5-dimethylbenzoic acid
CID 171447040
(2E)-2-[(2E,4E,6E)-7-[3-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-5,8-disulfonic acid
CID 121421953
2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-5,8-disulfonic acid
CID 157086357
2-[2-[2-chloro-3-[2-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 159689560
(2E)-2-[(E)-3-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 89412481
(2E)-2-[(2E,4E)-5-[3-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
CID 89412563
2-[3-[3-(5-carboxypentyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1,3-bis(3-sulfopropyl)benzo[e]indole-7-carboxylic acid
CID 175629349

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?
The IUPAC name of (2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (CID 171447017) is (2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.
What is the SMILES notation for (2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?
The canonical SMILES for (2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is CCC[N+]1=C(/C=C/C(=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOC)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2S(=O)(=O)O)C(C)(CCOC)c2c1ccc1ccc(S(=O)(=O)O)cc21.
What is the InChIKey of (2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?
The InChIKey is OQLWBKWYAKIYHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H57N3O21S5/c1-6-24-55-42-16-10-34-8-13-36(80(64,65)66)30-40(34)50(42)53(2,22-26-76-4)46(55)18-11-33(38-14-9-35(29-44(38)82(70,71)72)52(60)78-57-48(58)20-21-49(57)59)12-19-47-54(3,23-27-77-5)51-41-31-37(81(67,68)69)32-45(83(73,74)75)39(41)15-17-43(51)56(47)25-7-28-79(61,62)63/h8-19,29-32H,6-7,20-28H2,1-5H3,(H4-,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75)/p+1.
What are the key properties of (2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?
(2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1245.39 g/mol, XLogP of 6.62, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z,4E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-sulfophenyl]-5-[1-(2-methoxyethyl)-1-methyl-3-propyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxyethyl)-1-methyl-3-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 171447017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).