sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate

C40H51N4NaO6S2 — CID 77282677

About sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate

sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate (PubChem CID 77282677) has the molecular formula C40H51N4NaO6S2 and a molecular weight of 770.99 g/mol. Its IUPAC name is sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
• PubChem CID: 77282677
• Molecular Formula: C40H51N4NaO6S2
• Molecular Weight: 770.99 g/mol
• Exact Mass: 770.31
• IUPAC Name: sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
• SMILES: CC1(C)/C(=C\C=C2/CCC/C(=C\C=C3\N(CCCS(=O)(=O)[O-])c4ccccc4C3(C)C)C2=[N+]2CCNCC2)N(CCCS(=O)(=O)[O-])c2ccccc21.[Na+]
• InChI: InChI=1S/C40H52N4O6S2.Na/c1-39(2)32-14-5-7-16-34(32)43(24-10-28-51(45,46)47)36(39)20-18-30-12-9-13-31(38(30)42-26-22-41-23-27-42)19-21-37-40(3,4)33-15-6-8-17-35(33)44(37)25-11-29-52(48,49)50;/h5-8,14-21,41H,9-13,22-29H2,1-4H3,(H-,45,46,47,48,49,50);/q;+1/p-1
• InChIKey: IULDXONINPJTRL-UHFFFAOYSA-M
• XLogP: 2.32
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.99
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', '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 sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

The IUPAC name of sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate (CID 77282677) is sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate.

What is the SMILES notation for sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

The canonical SMILES for sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate is CC1(C)/C(=C\C=C2/CCC/C(=C\C=C3\N(CCCS(=O)(=O)[O-])c4ccccc4C3(C)C)C2=[N+]2CCNCC2)N(CCCS(=O)(=O)[O-])c2ccccc21.[Na+].

What is the InChIKey of sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

The InChIKey is IULDXONINPJTRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H52N4O6S2.Na/c1-39(2)32-14-5-7-16-34(32)43(24-10-28-51(45,46)47)36(39)20-18-30-12-9-13-31(38(30)42-26-22-41-23-27-42)19-21-37-40(3,4)33-15-6-8-17-35(33)44(37)25-11-29-52(48,49)50;/h5-8,14-21,41H,9-13,22-29H2,1-4H3,(H-,45,46,47,48,49,50);/q;+1/p-1.

What are the key properties of sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate has a molecular weight of 770.99 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[(2E)-2-[(2E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-piperazin-1-ium-1-ylidenecyclohexylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 77282677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).