sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate

C49H53N2NaO8S2 — CID 173078536

About sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate

sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate (PubChem CID 173078536) has the molecular formula C49H53N2NaO8S2 and a molecular weight of 885.09 g/mol. Its IUPAC name is sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
• PubChem CID: 173078536
• Molecular Formula: C49H53N2NaO8S2
• Molecular Weight: 885.09 g/mol
• Exact Mass: 884.31
• IUPAC Name: sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
• SMILES: CC1(C)C(=CC=C(C=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)c2cccc(OCCCCO)c2)N(CCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
• InChI: InChI=1S/C49H54N2O8S2.Na/c1-48(2)44(50(28-12-32-60(53,54)55)42-24-20-36-14-5-7-18-40(36)46(42)48)26-22-35(38-16-11-17-39(34-38)59-31-10-9-30-52)23-27-45-49(3,4)47-41-19-8-6-15-37(41)21-25-43(47)51(45)29-13-33-61(56,57)58;/h5-8,11,14-27,34,52H,9-10,12-13,28-33H2,1-4H3,(H-,53,54,55,56,57,58);/q;+1/p-1
• InChIKey: SXRCHOAZBUELOK-UHFFFAOYSA-M
• XLogP: 5.72
• TPSA: 150.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.09
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate?

The IUPAC name of sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate (CID 173078536) is sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate.

What is the SMILES notation for sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate?

The canonical SMILES for sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate is CC1(C)C(=CC=C(C=CC2=[N+](CCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)c2cccc(OCCCCO)c2)N(CCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+].

What is the InChIKey of sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate?

The InChIKey is SXRCHOAZBUELOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H54N2O8S2.Na/c1-48(2)44(50(28-12-32-60(53,54)55)42-24-20-36-14-5-7-18-40(36)46(42)48)26-22-35(38-16-11-17-39(34-38)59-31-10-9-30-52)23-27-45-49(3,4)47-41-19-8-6-15-37(41)21-25-43(47)51(45)29-13-33-61(56,57)58;/h5-8,11,14-27,34,52H,9-10,12-13,28-33H2,1-4H3,(H-,53,54,55,56,57,58);/q;+1/p-1.

What are the key properties of sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate?

sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate has a molecular weight of 885.09 g/mol, XLogP of 5.72, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[2-[5-[1,1-dimethyl-3-(3-sulfonatopropyl)benzo[e]indol-3-ium-2-yl]-3-[3-(4-hydroxybutoxy)phenyl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 173078536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).