3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid

C58H73N4O23S5+ — CID 123632764

About 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid

3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 123632764) has the molecular formula C58H73N4O23S5+ and a molecular weight of 1354.56 g/mol. Its IUPAC name is 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid
• PubChem CID: 123632764
• Molecular Formula: C58H73N4O23S5+
• Molecular Weight: 1354.56 g/mol
• Exact Mass: 1353.33
• IUPAC Name: 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid
• SMILES: COCCOCCOCCOCCC1(C)C(=CC=CC=CC2=[N+](CCOC)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)N(CCCCCC(=O)NCCN2C(=O)C=CC2=O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C58H72N4O23S5/c1-57(21-11-35-86(66,67)68)50(61(26-28-81-3)47-18-16-42-44(55(47)57)36-40(87(69,70)71)38-48(42)89(75,76)77)12-7-5-8-13-51-58(2,22-27-83-31-32-85-34-33-84-30-29-82-4)56-45-37-41(88(72,73)74)39-49(90(78,79)80)43(45)15-17-46(56)60(51)24-10-6-9-14-52(63)59-23-25-62-53(64)19-20-54(62)65/h5,7-8,12-13,15-20,36-39H,6,9-11,14,21-35H2,1-4H3,(H5-,59,63,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80)/p+1
• InChIKey: RMIIUNOSOWAVGE-UHFFFAOYSA-O
• XLogP: 5.11
• TPSA: 390.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1354.56
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid?

The IUPAC name of 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid (CID 123632764) is 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid is COCCOCCOCCOCCC1(C)C(=CC=CC=CC2=[N+](CCOC)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)N(CCCCCC(=O)NCCN2C(=O)C=CC2=O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid?

The InChIKey is RMIIUNOSOWAVGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H72N4O23S5/c1-57(21-11-35-86(66,67)68)50(61(26-28-81-3)47-18-16-42-44(55(47)57)36-40(87(69,70)71)38-48(42)89(75,76)77)12-7-5-8-13-51-58(2,22-27-83-31-32-85-34-33-84-30-29-82-4)56-45-37-41(88(72,73)74)39-49(90(78,79)80)43(45)15-17-46(56)60(51)24-10-6-9-14-52(63)59-23-25-62-53(64)19-20-54(62)65/h5,7-8,12-13,15-20,36-39H,6,9-11,14,21-35H2,1-4H3,(H5-,59,63,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80)/p+1.

What are the key properties of 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid?

3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 1354.56 g/mol, XLogP of 5.11, 35 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[5-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 123632764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).