3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

C53H53N3O14S2 — CID 177491865

About 3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 177491865) has the molecular formula C53H53N3O14S2 and a molecular weight of 1020.15 g/mol. Its IUPAC name is 3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 177491865
• Molecular Formula: C53H53N3O14S2
• Molecular Weight: 1020.15 g/mol
• Exact Mass: 1019.30
• IUPAC Name: 3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CC(Oc1ccc(COc2ccc(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc(C(=O)O)cc4C3(C)C)cc2/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc(C(=O)O)cc3C2(C)C)cc1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C53H53N3O14S2/c1-34(41-10-6-7-11-44(41)56(61)62)70-40-19-12-36(13-20-40)33-69-47-23-14-35(15-24-48-52(2,3)42-31-38(50(57)58)16-21-45(42)54(48)26-8-28-71(63,64)65)30-37(47)18-25-49-53(4,5)43-32-39(51(59)60)17-22-46(43)55(49)27-9-29-72(66,67)68/h6-7,10-25,30-32,34H,8-9,26-29,33H2,1-5H3,(H2-2,57,58,59,60,63,64,65,66,67,68)/b24-15+,25-18+
• InChIKey: YEVSNJILHQHXJD-NZCNRJORSA-N
• XLogP: 8.76
• TPSA: 256.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.15
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (CID 177491865) is 3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is CC(Oc1ccc(COc2ccc(/C=C/C3=[N+](CCCS(=O)(=O)[O-])c4ccc(C(=O)O)cc4C3(C)C)cc2/C=C/C2=[N+](CCCS(=O)(=O)[O-])c3ccc(C(=O)O)cc3C2(C)C)cc1)c1ccccc1[N+](=O)[O-].

What is the InChIKey of 3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is YEVSNJILHQHXJD-NZCNRJORSA-N. The full InChI is InChI=1S/C53H53N3O14S2/c1-34(41-10-6-7-11-44(41)56(61)62)70-40-19-12-36(13-20-40)33-69-47-23-14-35(15-24-48-52(2,3)42-31-38(50(57)58)16-21-45(42)54(48)26-8-28-71(63,64)65)30-37(47)18-25-49-53(4,5)43-32-39(51(59)60)17-22-46(43)55(49)27-9-29-72(66,67)68/h6-7,10-25,30-32,34H,8-9,26-29,33H2,1-5H3,(H2-2,57,58,59,60,63,64,65,66,67,68)/b24-15+,25-18+.

What are the key properties of 3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 1020.15 g/mol, XLogP of 8.76, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-carboxy-2-[(E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-4-[[4-[1-(2-nitrophenyl)ethoxy]phenyl]methoxy]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 177491865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).