3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C42H43N4O7S3+ — CID 72605311

About 3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 72605311) has the molecular formula C42H43N4O7S3+ and a molecular weight of 812.03 g/mol. Its IUPAC name is 3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 72605311
• Molecular Formula: C42H43N4O7S3+
• Molecular Weight: 812.03 g/mol
• Exact Mass: 811.23
• IUPAC Name: 3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: CC1(C)CC(C=C2Sc3ccc(-n4cccc4)cc3N2CCCS(=O)(=O)O)=CC(=Cc2oc3ccc(-n4ccc5ccccc54)cc3[n+]2CCCS(=O)(=O)O)C1
• InChI: InChI=1S/C42H42N4O7S3/c1-42(2)28-30(23-31(29-42)25-41-46(19-8-22-56(50,51)52)37-26-33(12-14-39(37)54-41)43-16-5-6-17-43)24-40-45(18-7-21-55(47,48)49)36-27-34(11-13-38(36)53-40)44-20-15-32-9-3-4-10-35(32)44/h3-6,9-17,20,23-27H,7-8,18-19,21-22,28-29H2,1-2H3,(H-,47,48,49,50,51,52)/p+1
• InChIKey: DUWBOVQSZAQJCF-UHFFFAOYSA-O
• XLogP: 8.59
• TPSA: 138.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.03
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 72605311) is 3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CC1(C)CC(C=C2Sc3ccc(-n4cccc4)cc3N2CCCS(=O)(=O)O)=CC(=Cc2oc3ccc(-n4ccc5ccccc54)cc3[n+]2CCCS(=O)(=O)O)C1.

What is the InChIKey of 3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is DUWBOVQSZAQJCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H42N4O7S3/c1-42(2)28-30(23-31(29-42)25-41-46(19-8-22-56(50,51)52)37-26-33(12-14-39(37)54-41)43-16-5-6-17-43)24-40-45(18-7-21-55(47,48)49)36-27-34(11-13-38(36)53-40)44-20-15-32-9-3-4-10-35(32)44/h3-6,9-17,20,23-27H,7-8,18-19,21-22,28-29H2,1-2H3,(H-,47,48,49,50,51,52)/p+1.

What are the key properties of 3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 812.03 g/mol, XLogP of 8.59, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-[[5-indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72605311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).