bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide

C98H118Br2I3N12O15S+3 — CID 162063251

About bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide

bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide (PubChem CID 162063251) has the molecular formula C98H118Br2I3N12O15S+3 and a molecular weight of 2276.68 g/mol. Its IUPAC name is bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide.

Molecular Properties

• Compound Name: bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide
• PubChem CID: 162063251
• Molecular Formula: C98H118Br2I3N12O15S+3
• Molecular Weight: 2276.68 g/mol
• Exact Mass: 2273.40
• IUPAC Name: bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide
• SMILES: C.C.CCN1/C(=C/C2=C(O)/C(=C\c3oc4ccccc4[n+]3CCO)C2=O)N(CCO)c2ccccc21.CCN1/C(=C/C2=C(S)/C(=C\c3oc4ccccc4[n+]3CCO)C2=O)N(CCO)c2ccccc21.CCn1c(C)[n+](CCO)c2ccccc21.CCn1c(C)nc2ccccc21.Cc1nc2ccccc2o1.Cc1oc2ccccc2[n+]1CCO.I[I-]I.OCCBr.OCCBr
• InChI: InChI=1S/C26H25N3O5.C26H25N3O4S.C12H17N2O.C10H12N2.C10H12NO2.C8H7NO.2C2H5BrO.2CH4.I3/c1-2-27-19-7-3-4-8-20(19)28(11-13-30)23(27)15-17-25(32)18(26(17)33)16-24-29(12-14-31)21-9-5-6-10-22(21)34-24;1-2-27-19-7-3-4-8-20(19)28(11-13-30)23(27)15-17-25(32)18(26(17)34)16-24-29(12-14-31)21-9-5-6-10-22(21)33-24;1-3-13-10(2)14(8-9-15)12-7-5-4-6-11(12)13;1-3-12-8(2)11-9-6-4-5-7-10(9)12;1-8-11(6-7-12)9-4-2-3-5-10(9)13-8;1-6-9-7-4-2-3-5-8(7)10-6;2*3-1-2-4;;;1-3-2/h2*3-10,15-16,30-31H,2,11-14H2,1H3;4-7,15H,3,8-9H2,1-2H3;4-7H,3H2,1-2H3;2-5,12H,6-7H2,1H3;2-5H,1H3;2*4H,1-2H2;2*1H4;/q;;+1;;+1;;;;;;-1/p+2
• InChIKey: IVFMWFPEPXNWJW-UHFFFAOYSA-P
• XLogP: 13.28
• TPSA: 332.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2276.68
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide?

The IUPAC name of bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide (CID 162063251) is bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide.

What is the SMILES notation for bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide?

The canonical SMILES for bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide is C.C.CCN1/C(=C/C2=C(O)/C(=C\c3oc4ccccc4[n+]3CCO)C2=O)N(CCO)c2ccccc21.CCN1/C(=C/C2=C(S)/C(=C\c3oc4ccccc4[n+]3CCO)C2=O)N(CCO)c2ccccc21.CCn1c(C)[n+](CCO)c2ccccc21.CCn1c(C)nc2ccccc21.Cc1nc2ccccc2o1.Cc1oc2ccccc2[n+]1CCO.I[I-]I.OCCBr.OCCBr.

What is the InChIKey of bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide?

The InChIKey is IVFMWFPEPXNWJW-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H25N3O5.C26H25N3O4S.C12H17N2O.C10H12N2.C10H12NO2.C8H7NO.2C2H5BrO.2CH4.I3/c1-2-27-19-7-3-4-8-20(19)28(11-13-30)23(27)15-17-25(32)18(26(17)33)16-24-29(12-14-31)21-9-5-6-10-22(21)34-24;1-2-27-19-7-3-4-8-20(19)28(11-13-30)23(27)15-17-25(32)18(26(17)34)16-24-29(12-14-31)21-9-5-6-10-22(21)33-24;1-3-13-10(2)14(8-9-15)12-7-5-4-6-11(12)13;1-3-12-8(2)11-9-6-4-5-7-10(9)12;1-8-11(6-7-12)9-4-2-3-5-10(9)13-8;1-6-9-7-4-2-3-5-8(7)10-6;2*3-1-2-4;;;1-3-2/h2*3-10,15-16,30-31H,2,11-14H2,1H3;4-7,15H,3,8-9H2,1-2H3;4-7H,3H2,1-2H3;2-5,12H,6-7H2,1H3;2-5H,1H3;2*4H,1-2H2;2*1H4;/q;;+1;;+1;;;;;;-1/p+2.

What are the key properties of bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide?

bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide has a molecular weight of 2276.68 g/mol, XLogP of 13.28, 22 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-bromoethanol);(4Z)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-sulfanylcyclobut-2-en-1-one;(4E)-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]-3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]cyclobut-2-en-1-one;1-ethyl-2-methylbenzimidazole;2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethanol;methane;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;triiodide is sourced from PubChem (CID 162063251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).