3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate

C35H41N2O8S2- — CID 160745859

About 3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate

3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate (PubChem CID 160745859) has the molecular formula C35H41N2O8S2- and a molecular weight of 681.85 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate
• PubChem CID: 160745859
• Molecular Formula: C35H41N2O8S2-
• Molecular Weight: 681.85 g/mol
• Exact Mass: 681.23
• IUPAC Name: 3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate
• SMILES: Cc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C=C\C1=[N+](CCCS(=O)(=O)[O-])c3ccc(C(=O)O)cc3C1(C)C)N2CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C35H42N2O8S2/c1-25-15-17-29-27(23-25)34(2,3)31(36(29)19-11-21-46(40,41)42)13-9-7-6-8-10-14-32-35(4,5)28-24-26(33(38)39)16-18-30(28)37(32)20-12-22-47(43,44)45/h6-10,13-18,23-24H,11-12,19-22H2,1-5H3,(H2-,38,39,40,41,42,43,44,45)/p-1
• InChIKey: RWEJWBMZCBABFE-UHFFFAOYSA-M
• XLogP: 5.29
• TPSA: 157.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.85
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate (CID 160745859) is 3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate is Cc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C=C\C1=[N+](CCCS(=O)(=O)[O-])c3ccc(C(=O)O)cc3C1(C)C)N2CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate?

The InChIKey is RWEJWBMZCBABFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H42N2O8S2/c1-25-15-17-29-27(23-25)34(2,3)31(36(29)19-11-21-46(40,41)42)13-9-7-6-8-10-14-32-35(4,5)28-24-26(33(38)39)16-18-30(28)37(32)20-12-22-47(43,44)45/h6-10,13-18,23-24H,11-12,19-22H2,1-5H3,(H2-,38,39,40,41,42,43,44,45)/p-1.

What are the key properties of 3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate?

3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate has a molecular weight of 681.85 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 160745859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).