(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

C62H70N3O32S8+ — CID 171446968

About (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

(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 (PubChem CID 171446968) has the molecular formula C62H70N3O32S8+ and a molecular weight of 1625.77 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 171446968
• Molecular Formula: C62H70N3O32S8+
• Molecular Weight: 1625.77 g/mol
• Exact Mass: 1624.17
• IUPAC Name: (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
• SMILES: COCCC1(C)C(/C=C/C(C#Cc2c(OCCCS(=O)(=O)O)cc(C(=O)ON3C(=O)CCC3=O)cc2OCCCS(=O)(=O)O)=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOC)=[N+](CCCS(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C62H69N3O32S8/c1-61(21-27-93-3)54(63(23-5-29-98(69,70)71)48-15-13-43-46(58(48)61)35-41(102(81,82)83)37-52(43)104(87,88)89)17-10-39(9-12-45-50(95-25-7-31-100(75,76)77)33-40(34-51(45)96-26-8-32-101(78,79)80)60(68)97-65-56(66)19-20-57(65)67)11-18-55-62(2,22-28-94-4)59-47-36-42(103(84,85)86)38-53(105(90,91)92)44(47)14-16-49(59)64(55)24-6-30-99(72,73)74/h10-11,13-18,33-38H,5-8,19-32H2,1-4H3,(H7-,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92)/p+1
• InChIKey: GKSMMNQSPJVPGC-UHFFFAOYSA-O
• XLogP: 4.70
• TPSA: 541.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.77
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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-[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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COCCC1(C)C(/C=C/C(C#Cc2c(OCCCS(=O)(=O)O)cc(C(=O)ON3C(=O)CCC3=O)cc2OCCCS(=O)(=O)O)=C/C=C2/N(CCCS(=O)(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOC)=[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-[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?

The InChIKey is GKSMMNQSPJVPGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H69N3O32S8/c1-61(21-27-93-3)54(63(23-5-29-98(69,70)71)48-15-13-43-46(58(48)61)35-41(102(81,82)83)37-52(43)104(87,88)89)17-10-39(9-12-45-50(95-25-7-31-100(75,76)77)33-40(34-51(45)96-26-8-32-101(78,79)80)60(68)97-65-56(66)19-20-57(65)67)11-18-55-62(2,22-28-94-4)59-47-36-42(103(84,85)86)38-53(105(90,91)92)44(47)14-16-49(59)64(55)24-6-30-99(72,73)74/h10-11,13-18,33-38H,5-8,19-32H2,1-4H3,(H7-,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92)/p+1.

What are the key properties of (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?

(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 has a molecular weight of 1625.77 g/mol, XLogP of 4.70, 33 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 171446968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).