(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

C62H75N4O34S9+ — CID 171447004

About (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

(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 (PubChem CID 171447004) has the molecular formula C62H75N4O34S9+ and a molecular weight of 1708.88 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 171447004
• Molecular Formula: C62H75N4O34S9+
• Molecular Weight: 1708.88 g/mol
• Exact Mass: 1707.17
• IUPAC Name: (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
• SMILES: COCCC1(C)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)c2c(OCCCS(=O)(=O)O)cc(S(=O)(=O)NCCC(=O)ON3C(=O)CCC3=O)cc2OCCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C62H74N4O34S9/c1-61(20-27-96-3)53(64(23-5-29-101(70,71)72)47-13-11-43-45(59(47)61)33-41(106(84,85)86)37-51(43)108(90,91)92)15-9-39(10-16-54-62(2,21-28-97-4)60-46-34-42(107(87,88)89)38-52(109(93,94)95)44(46)12-14-48(60)65(54)24-6-30-102(73,74)75)58-49(98-25-7-31-103(76,77)78)35-40(36-50(58)99-26-8-32-104(79,80)81)105(82,83)63-22-19-57(69)100-66-55(67)17-18-56(66)68/h9-16,33-38,63H,5-8,17-32H2,1-4H3,(H7-,70,71,72,73,74,75,76,77,78,79,80,81,84,85,86,87,88,89,90,91,92,93,94,95)/p+1
• InChIKey: MMYCFNXTTFCGLU-UHFFFAOYSA-O
• XLogP: 3.86
• TPSA: 587.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.88
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COCCC1(C)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)c2c(OCCCS(=O)(=O)O)cc(S(=O)(=O)NCCC(=O)ON3C(=O)CCC3=O)cc2OCCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of (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?

The InChIKey is MMYCFNXTTFCGLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H74N4O34S9/c1-61(20-27-96-3)53(64(23-5-29-101(70,71)72)47-13-11-43-45(59(47)61)33-41(106(84,85)86)37-51(43)108(90,91)92)15-9-39(10-16-54-62(2,21-28-97-4)60-46-34-42(107(87,88)89)38-52(109(93,94)95)44(46)12-14-48(60)65(54)24-6-30-102(73,74)75)58-49(98-25-7-31-103(76,77)78)35-40(36-50(58)99-26-8-32-104(79,80)81)105(82,83)63-22-19-57(69)100-66-55(67)17-18-56(66)68/h9-16,33-38,63H,5-8,17-32H2,1-4H3,(H7-,70,71,72,73,74,75,76,77,78,79,80,81,84,85,86,87,88,89,90,91,92,93,94,95)/p+1.

What are the key properties of (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?

(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 has a molecular weight of 1708.88 g/mol, XLogP of 3.86, 38 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 171447004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).