5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid

C79H86Cl4N5O11S3+ — CID 162271715

About 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid

5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid (PubChem CID 162271715) has the molecular formula C79H86Cl4N5O11S3+ and a molecular weight of 1519.59 g/mol. Its IUPAC name is 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid
• PubChem CID: 162271715
• Molecular Formula: C79H86Cl4N5O11S3+
• Molecular Weight: 1519.59 g/mol
• Exact Mass: 1516.42
• IUPAC Name: 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid
• SMILES: C.CCC(=C/c1oc2ccc(-c3ccccc3)cc2c1CCCS(=O)(=O)O)/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O.CC[n+]1ccccc1.CCc1c(/C=C/C=C2N(CC)c3cc(Cl)c(Cl)cc3N2CC)n(CC)c2cc(Cl)c(Cl)cc12.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C38H37NO8S2.C26H27Cl4N3.C7H10N.C7H8O3S.CH4/c1-2-27(23-37-32(15-9-21-48(40,41)42)33-25-30(16-18-35(33)46-37)28-11-5-3-6-12-28)24-38-39(20-10-22-49(43,44)45)34-26-31(17-19-36(34)47-38)29-13-7-4-8-14-29;1-5-16-17-12-18(27)19(28)13-23(17)31(6-2)22(16)10-9-11-26-32(7-3)24-14-20(29)21(30)15-25(24)33(26)8-4;1-2-8-6-4-3-5-7-8;1-6-2-4-7(5-3-6)11(8,9)10;/h3-8,11-14,16-19,23-26H,2,9-10,15,20-22H2,1H3,(H,40,41,42)(H,43,44,45);9-15H,5-8H2,1-4H3;3-7H,2H2,1H3;2-5H,1H3,(H,8,9,10);1H4/q;;+1;;/b27-23-,38-24-;10-9+
• InChIKey: YLPKOPXXSNLPCR-HIPMOGFLSA-N
• XLogP: 20.33
• TPSA: 204.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.59
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid?

The IUPAC name of 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid (CID 162271715) is 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid is C.CCC(=C/c1oc2ccc(-c3ccccc3)cc2c1CCCS(=O)(=O)O)/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O.CC[n+]1ccccc1.CCc1c(/C=C/C=C2N(CC)c3cc(Cl)c(Cl)cc3N2CC)n(CC)c2cc(Cl)c(Cl)cc12.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid?

The InChIKey is YLPKOPXXSNLPCR-HIPMOGFLSA-N. The full InChI is InChI=1S/C38H37NO8S2.C26H27Cl4N3.C7H10N.C7H8O3S.CH4/c1-2-27(23-37-32(15-9-21-48(40,41)42)33-25-30(16-18-35(33)46-37)28-11-5-3-6-12-28)24-38-39(20-10-22-49(43,44)45)34-26-31(17-19-36(34)47-38)29-13-7-4-8-14-29;1-5-16-17-12-18(27)19(28)13-23(17)31(6-2)22(16)10-9-11-26-32(7-3)24-14-20(29)21(30)15-25(24)33(26)8-4;1-2-8-6-4-3-5-7-8;1-6-2-4-7(5-3-6)11(8,9)10;/h3-8,11-14,16-19,23-26H,2,9-10,15,20-22H2,1H3,(H,40,41,42)(H,43,44,45);9-15H,5-8H2,1-4H3;3-7H,2H2,1H3;2-5H,1H3,(H,8,9,10);1H4/q;;+1;;/b27-23-,38-24-;10-9+;;;.

What are the key properties of 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid?

5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid has a molecular weight of 1519.59 g/mol, XLogP of 20.33, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylindol-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole;1-ethylpyridin-1-ium;methane;4-methylbenzenesulfonic acid;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzofuran-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 162271715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).