bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride

C149H168Br2Cl2N12O20S5+4 — CID 158236445

About bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride

bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride (PubChem CID 158236445) has the molecular formula C149H168Br2Cl2N12O20S5+4 and a molecular weight of 2838.10 g/mol. Its IUPAC name is bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride.

Molecular Properties

• Compound Name: bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride
• PubChem CID: 158236445
• Molecular Formula: C149H168Br2Cl2N12O20S5+4
• Molecular Weight: 2838.10 g/mol
• Exact Mass: 2832.88
• IUPAC Name: bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride
• SMILES: C.C.C.C.CC1(C)C(=CC2=C(O)C(=Cc3sc4ccccc4[n+]3CCO)C2=O)N(CCO)c2ccccc21.CC1(C)C(=CC2=C(S)C(=Cc3oc4ccccc4[n+]3CCO)C2=O)N(CCO)c2ccccc21.CC1(C)C(=CC2=C(SCN3C(=O)c4ccccc4C3=O)C(=Cc3oc4ccccc4[n+]3CCO)C2=O)N(CCO)c2ccccc21.CC1=Nc2ccccc2C1(C)C.CC1=[N+](CCO)c2ccccc2C1(C)C.Cc1nc2ccccc2s1.Cc1sc2ccccc2[n+]1CCO.O=C1c2ccccc2C(=O)N1CCl.OCCBr.OCCBr.[Cl-]
• InChI: InChI=1S/C36H32N3O6S.2C27H26N2O4S.C13H18NO.C11H13N.C10H12NOS.C9H6ClNO2.C8H7NS.2C2H5BrO.4CH4.ClH/c1-36(2)26-11-5-6-12-27(26)37(15-17-40)30(36)19-24-32(42)25(20-31-38(16-18-41)28-13-7-8-14-29(28)45-31)33(24)46-21-39-34(43)22-9-3-4-10-23(22)35(39)44;1-27(2)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;1-27(2)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;1-10-13(2,3)11-6-4-5-7-12(11)14(10)8-9-15;1-8-11(2,3)9-6-4-5-7-10(9)12-8;1-8-11(6-7-12)9-4-2-3-5-10(9)13-8;10-5-11-8(12)6-3-1-2-4-7(6)9(11)13;1-6-9-7-4-2-3-5-8(7)10-6;2*3-1-2-4;;;;;/h3-14,19-20,40-41H,15-18,21H2,1-2H3;2*3-10,15-16,30-31H,11-14H2,1-2H3;4-7,15H,8-9H2,1-3H3;4-7H,1-3H3;2-5,12H,6-7H2,1H3;1-4H,5H2;2-5H,1H3;2*4H,1-2H2;4*1H4;1H/q+1;;;+1;;+1;;;;;;;;;/p+1
• InChIKey: AKGGHPMVZDESQW-UHFFFAOYSA-O
• XLogP: 22.78
• TPSA: 428.28 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2838.10
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride?

The IUPAC name of bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride (CID 158236445) is bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride.

What is the SMILES notation for bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride?

The canonical SMILES for bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride is C.C.C.C.CC1(C)C(=CC2=C(O)C(=Cc3sc4ccccc4[n+]3CCO)C2=O)N(CCO)c2ccccc21.CC1(C)C(=CC2=C(S)C(=Cc3oc4ccccc4[n+]3CCO)C2=O)N(CCO)c2ccccc21.CC1(C)C(=CC2=C(SCN3C(=O)c4ccccc4C3=O)C(=Cc3oc4ccccc4[n+]3CCO)C2=O)N(CCO)c2ccccc21.CC1=Nc2ccccc2C1(C)C.CC1=[N+](CCO)c2ccccc2C1(C)C.Cc1nc2ccccc2s1.Cc1sc2ccccc2[n+]1CCO.O=C1c2ccccc2C(=O)N1CCl.OCCBr.OCCBr.[Cl-].

What is the InChIKey of bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride?

The InChIKey is AKGGHPMVZDESQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H32N3O6S.2C27H26N2O4S.C13H18NO.C11H13N.C10H12NOS.C9H6ClNO2.C8H7NS.2C2H5BrO.4CH4.ClH/c1-36(2)26-11-5-6-12-27(26)37(15-17-40)30(36)19-24-32(42)25(20-31-38(16-18-41)28-13-7-8-14-29(28)45-31)33(24)46-21-39-34(43)22-9-3-4-10-23(22)35(39)44;1-27(2)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;1-27(2)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;1-10-13(2,3)11-6-4-5-7-12(11)14(10)8-9-15;1-8-11(2,3)9-6-4-5-7-10(9)12-8;1-8-11(6-7-12)9-4-2-3-5-10(9)13-8;10-5-11-8(12)6-3-1-2-4-7(6)9(11)13;1-6-9-7-4-2-3-5-8(7)10-6;2*3-1-2-4;;;;;/h3-14,19-20,40-41H,15-18,21H2,1-2H3;2*3-10,15-16,30-31H,11-14H2,1-2H3;4-7,15H,8-9H2,1-3H3;4-7H,1-3H3;2-5,12H,6-7H2,1H3;1-4H,5H2;2-5H,1H3;2*4H,1-2H2;4*1H4;1H/q+1;;;+1;;+1;;;;;;;;;/p+1.

What are the key properties of bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride?

bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride has a molecular weight of 2838.10 g/mol, XLogP of 22.78, 28 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-bromoethanol);2-(chloromethyl)isoindole-1,3-dione;2-[[4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylmethyl]isoindole-1,3-dione;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[1-(2-hydroxyethyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2,3,3-trimethylindole;2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol;chloride is sourced from PubChem (CID 158236445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).