6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid

C30H36N3O8S3+ — CID 58680309

About 6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid

6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid (PubChem CID 58680309) has the molecular formula C30H36N3O8S3+ and a molecular weight of 662.83 g/mol. Its IUPAC name is 6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid
• PubChem CID: 58680309
• Molecular Formula: C30H36N3O8S3+
• Molecular Weight: 662.83 g/mol
• Exact Mass: 662.17
• IUPAC Name: 6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2\Sc3ccc(S(=O)(=O)O)cc3N2CCCS(=O)(=O)O)=Nc2c1ccc[n+]2CCCCCC(=O)O
• InChI: InChI=1S/C30H35N3O8S3/c1-30(2)23-11-9-18-32(17-8-4-7-14-28(34)35)29(23)31-26(30)12-5-3-6-13-27-33(19-10-20-43(36,37)38)24-21-22(44(39,40)41)15-16-25(24)42-27/h3,5-6,9,11-13,15-16,18,21H,4,7-8,10,14,17,19-20H2,1-2H3,(H2-,34,35,36,37,38,39,40,41)/p+1
• InChIKey: DCGVTFDKDNKMSV-UHFFFAOYSA-O
• XLogP: 5.07
• TPSA: 165.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid?

The IUPAC name of 6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid (CID 58680309) is 6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid.

What is the SMILES notation for 6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid?

The canonical SMILES for 6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid is CC1(C)C(/C=C/C=C/C=C2\Sc3ccc(S(=O)(=O)O)cc3N2CCCS(=O)(=O)O)=Nc2c1ccc[n+]2CCCCCC(=O)O.

What is the InChIKey of 6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid?

The InChIKey is DCGVTFDKDNKMSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H35N3O8S3/c1-30(2)23-11-9-18-32(17-8-4-7-14-28(34)35)29(23)31-26(30)12-5-3-6-13-27-33(19-10-20-43(36,37)38)24-21-22(44(39,40)41)15-16-25(24)42-27/h3,5-6,9,11-13,15-16,18,21H,4,7-8,10,14,17,19-20H2,1-2H3,(H2-,34,35,36,37,38,39,40,41)/p+1.

What are the key properties of 6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid?

6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid has a molecular weight of 662.83 g/mol, XLogP of 5.07, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-[5-sulfo-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]pyrrolo[2,3-b]pyridin-7-ium-7-yl]hexanoic acid is sourced from PubChem (CID 58680309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).