4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide

C106H102Br2I2N10O5S3 — CID 159893452

About 4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide

4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide (PubChem CID 159893452) has the molecular formula C106H102Br2I2N10O5S3 and a molecular weight of 2105.86 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide.

Molecular Properties

• Compound Name: 4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide
• PubChem CID: 159893452
• Molecular Formula: C106H102Br2I2N10O5S3
• Molecular Weight: 2105.86 g/mol
• Exact Mass: 2102.37
• IUPAC Name: 4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide
• SMILES: CCC[N+]1=C(/C=C/C=C/c2ccc(N(C)C)cc2)C(C)(C)c2ccccc21.CC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)oc2ccccc21.COc1ccc(-n2c3ccccc3c3cc(/C=c4/s/c(=C\c5sc6ccccc6[n+]5C)n(C)c4=O)ccc32)cc1.Cn1c(=O)/c(=C\c2ccc3c(c2)c2ccccc2n3C)s/c1=C\c1oc2ccccc2[n+]1C.[Br-].[Br-].[I-].[I-]
• InChI: InChI=1S/C33H26N3O2S2.C27H22N3O2S.C25H31N2.C21H23N2O.2BrH.2HI/c1-34-28-10-6-7-11-29(28)39-31(34)20-32-35(2)33(37)30(40-32)19-21-12-17-27-25(18-21)24-8-4-5-9-26(24)36(27)22-13-15-23(38-3)16-14-22;1-28-20-9-5-4-8-18(20)19-14-17(12-13-21(19)28)15-24-27(31)30(3)26(33-24)16-25-29(2)22-10-6-7-11-23(22)32-25;1-6-19-27-23-13-9-8-12-22(23)25(2,3)24(27)14-10-7-11-20-15-17-21(18-16-20)26(4)5;1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;;;;/h4-20H,1-3H3;4-16H,1-3H3;7-18H,6,19H2,1-5H3;5-16H,4H2,1-3H3;4*1H/q4*+1;;;;/p-4/b30-19+;24-15+
• InChIKey: LDPSDFMKBAQRAD-IIGSHUMESA-J
• XLogP: 6.93
• TPSA: 110.50 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2105.86
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide?

The IUPAC name of 4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide (CID 159893452) is 4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide.

What is the SMILES notation for 4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide?

The canonical SMILES for 4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide is CCC[N+]1=C(/C=C/C=C/c2ccc(N(C)C)cc2)C(C)(C)c2ccccc21.CC[n+]1c(/C=C/C=C/c2ccc(N(C)C)cc2)oc2ccccc21.COc1ccc(-n2c3ccccc3c3cc(/C=c4/s/c(=C\c5sc6ccccc6[n+]5C)n(C)c4=O)ccc32)cc1.Cn1c(=O)/c(=C\c2ccc3c(c2)c2ccccc2n3C)s/c1=C\c1oc2ccccc2[n+]1C.[Br-].[Br-].[I-].[I-].

What is the InChIKey of 4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide?

The InChIKey is LDPSDFMKBAQRAD-IIGSHUMESA-J. The full InChI is InChI=1S/C33H26N3O2S2.C27H22N3O2S.C25H31N2.C21H23N2O.2BrH.2HI/c1-34-28-10-6-7-11-29(28)39-31(34)20-32-35(2)33(37)30(40-32)19-21-12-17-27-25(18-21)24-8-4-5-9-26(24)36(27)22-13-15-23(38-3)16-14-22;1-28-20-9-5-4-8-18(20)19-14-17(12-13-21(19)28)15-24-27(31)30(3)26(33-24)16-25-29(2)22-10-6-7-11-23(22)32-25;1-6-19-27-23-13-9-8-12-22(23)25(2,3)24(27)14-10-7-11-20-15-17-21(18-16-20)26(4)5;1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;;;;/h4-20H,1-3H3;4-16H,1-3H3;7-18H,6,19H2,1-5H3;5-16H,4H2,1-3H3;4*1H/q4*+1;;;;/p-4/b30-19+;24-15+;;;;;;.

What are the key properties of 4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide?

4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide has a molecular weight of 2105.86 g/mol, XLogP of 6.93, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3E)-4-(3,3-dimethyl-1-propylindol-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;4-[(1E,3E)-4-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;(2Z,5E)-5-[[9-(4-methoxyphenyl)carbazol-3-yl]methylidene]-3-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one;(2Z,5E)-3-methyl-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-[(9-methylcarbazol-3-yl)methylidene]-1,3-thiazolidin-4-one;dibromide;diiodide is sourced from PubChem (CID 159893452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).