Opthagreen

C₄₃H₄₉N₂O₆S₂+ — CID 19191

About Opthagreen

Opthagreen (PubChem CID 19191) has the molecular formula C₄₃H₄₉N₂O₆S₂+ and a molecular weight of 754.01 g/mol. Its IUPAC name is 4-[2-[7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: Opthagreen
• PubChem CID: 19191
• Molecular Formula: C₄₃H₄₉N₂O₆S₂+
• Molecular Weight: 754.01 g/mol
• Exact Mass: 753.30
• IUPAC Name: 4-[2-[7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)/p+1
• InChIKey: BDBMLMBYCXNVMC-UHFFFAOYSA-O
• XLogP: 9.06
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.01
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 Opthagreen?

The IUPAC name of Opthagreen (CID 19191) is 4-[2-[7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for Opthagreen?

The canonical SMILES for Opthagreen is CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc3ccccc3c21.

What is the InChIKey of Opthagreen?

The InChIKey is BDBMLMBYCXNVMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)/p+1.

What are the key properties of Opthagreen?

Opthagreen has a molecular weight of 754.01 g/mol, XLogP of 9.06, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Opthagreen is sourced from PubChem (CID 19191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19191 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3300 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.