(2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate

C71H75Cl4N7O14S3+2 — CID 137327595

About (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate

(2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate (PubChem CID 137327595) has the molecular formula C71H75Cl4N7O14S3+2 and a molecular weight of 1488.43 g/mol. Its IUPAC name is (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate.

Molecular Properties

• Compound Name: (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate
• PubChem CID: 137327595
• Molecular Formula: C71H75Cl4N7O14S3+2
• Molecular Weight: 1488.43 g/mol
• Exact Mass: 1485.33
• IUPAC Name: (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate
• SMILES: C=C.CCC(=C\c1oc2ccc(C)cc2[n+]1CS(=O)(=O)[O-])/C=C1/Oc2ccc(C)cc2N1CS(=O)(=O)O.CCC(=C\c1oc2ccc(Cl)cc2[n+]1CC)/C=C1/Oc2ccc(Cl)cc2N1CC.CCN1/C(=C/C(C)=C/c2oc3ccccc3[n+]2CC)N(CS(=O)(=O)O)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C23H23Cl2N3O4S.C23H23Cl2N2O2.C23H24N2O8S2.C2H4/c1-4-26-19-12-16(24)17(25)13-20(19)28(14-33(29,30)31)22(26)10-15(3)11-23-27(5-2)18-8-6-7-9-21(18)32-23;1-4-15(11-22-26(5-2)18-13-16(24)7-9-20(18)28-22)12-23-27(6-3)19-14-17(25)8-10-21(19)29-23;1-4-17(11-22-24(13-34(26,27)28)18-9-15(2)5-7-20(18)32-22)12-23-25(14-35(29,30)31)19-10-16(3)6-8-21(19)33-23;1-2/h6-13H,4-5,14H2,1-3H3;7-14H,4-6H2,1-3H3;5-12H,4,13-14H2,1-3H3,(H-,26,27,28,29,30,31);1-2H2/q;+1;;/p+1
• InChIKey: HYGCXUDLYWLKSP-UHFFFAOYSA-O
• XLogP: 16.11
• TPSA: 248.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.43
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?

The IUPAC name of (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate (CID 137327595) is (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate.

What is the SMILES notation for (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?

The canonical SMILES for (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate is C=C.CCC(=C\c1oc2ccc(C)cc2[n+]1CS(=O)(=O)[O-])/C=C1/Oc2ccc(C)cc2N1CS(=O)(=O)O.CCC(=C\c1oc2ccc(Cl)cc2[n+]1CC)/C=C1/Oc2ccc(Cl)cc2N1CC.CCN1/C(=C/C(C)=C/c2oc3ccccc3[n+]2CC)N(CS(=O)(=O)O)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?

The InChIKey is HYGCXUDLYWLKSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23Cl2N3O4S.C23H23Cl2N2O2.C23H24N2O8S2.C2H4/c1-4-26-19-12-16(24)17(25)13-20(19)28(14-33(29,30)31)22(26)10-15(3)11-23-27(5-2)18-8-6-7-9-21(18)32-23;1-4-15(11-22-26(5-2)18-13-16(24)7-9-20(18)28-22)12-23-27(6-3)19-14-17(25)8-10-21(19)29-23;1-4-17(11-22-24(13-34(26,27)28)18-9-15(2)5-7-20(18)32-22)12-23-25(14-35(29,30)31)19-10-16(3)6-8-21(19)33-23;1-2/h6-13H,4-5,14H2,1-3H3;7-14H,4-6H2,1-3H3;5-12H,4,13-14H2,1-3H3,(H-,26,27,28,29,30,31);1-2H2/q;+1;;/p+1.

What are the key properties of (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?

(2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate has a molecular weight of 1488.43 g/mol, XLogP of 16.11, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-ethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-ethyl-1,3-benzoxazole;[(2Z)-5,6-dichloro-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)-2-methylprop-2-enylidene]benzimidazol-1-yl]methanesulfonic acid;ethene;[5-methyl-2-[(E)-2-[(E)-[5-methyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate is sourced from PubChem (CID 137327595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).