(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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

C48H54N3O20S5+ — CID 123347462

About (2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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

(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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 (PubChem CID 123347462) has the molecular formula C48H54N3O20S5+ and a molecular weight of 1153.30 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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
• PubChem CID: 123347462
• Molecular Formula: C48H54N3O20S5+
• Molecular Weight: 1153.30 g/mol
• Exact Mass: 1152.19
• IUPAC Name: (2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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
• SMILES: COCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)On3c(O)ccc3O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C48H53N3O20S5/c1-47(2)40(49(22-10-6-9-14-44(54)71-51-42(52)19-20-43(51)53)36-17-15-32-34(45(36)47)26-30(73(58,59)60)28-38(32)75(64,65)66)12-7-5-8-13-41-48(3,21-11-25-72(55,56)57)46-35-27-31(74(61,62)63)29-39(76(67,68)69)33(35)16-18-37(46)50(41)23-24-70-4/h5,7-8,12-13,15-20,26-29H,6,9-11,14,21-25H2,1-4H3,(H6-,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69)/p+1
• InChIKey: ZPRUWCSVLUTUOM-UHFFFAOYSA-O
• XLogP: 5.87
• TPSA: 359.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1153.30
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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?

The IUPAC name of (2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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 123347462) is (2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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 is COCCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)On3c(O)ccc3O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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?

The InChIKey is ZPRUWCSVLUTUOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H53N3O20S5/c1-47(2)40(49(22-10-6-9-14-44(54)71-51-42(52)19-20-43(51)53)36-17-15-32-34(45(36)47)26-30(73(58,59)60)28-38(32)75(64,65)66)12-7-5-8-13-41-48(3,21-11-25-72(55,56)57)46-35-27-31(74(61,62)63)29-39(76(67,68)69)33(35)16-18-37(46)50(41)23-24-70-4/h5,7-8,12-13,15-20,26-29H,6,9-11,14,21-25H2,1-4H3,(H6-,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69)/p+1.

What are the key properties of (2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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?

(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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 has a molecular weight of 1153.30 g/mol, XLogP of 5.87, 21 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[3-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-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 is sourced from PubChem (CID 123347462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).