3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium

C52H69N4O5STl+2 — CID 173381519

About 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium

3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium (PubChem CID 173381519) has the molecular formula C52H69N4O5STl+2 and a molecular weight of 1066.60 g/mol. Its IUPAC name is 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium.

Molecular Properties

• Compound Name: 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium
• PubChem CID: 173381519
• Molecular Formula: C52H69N4O5STl+2
• Molecular Weight: 1066.60 g/mol
• Exact Mass: 1066.47
• IUPAC Name: 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium
• SMILES: CCN(C)CCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC[N+](C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(CCC(=O)[Tl])cc2)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C52H68N4O5S.Tl/c1-11-53(7)31-14-32-54-46-27-19-38(2)36-44(46)51(3,4)48(54)29-22-40-17-12-18-41(50(40)61-42-24-20-39(21-25-42)16-13-35-57)23-30-49-52(5,6)45-37-43(62(58,59)60)26-28-47(45)55(49)33-15-34-56(8,9)10;/h19-30,36-37H,11-18,31-34H2,1-10H3;/q+1;/p+1
• InChIKey: VAZQOIXHJPQXNG-UHFFFAOYSA-O
• XLogP: 9.37
• TPSA: 90.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.60
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium?

The IUPAC name of 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium (CID 173381519) is 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium.

What is the SMILES notation for 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium?

The canonical SMILES for 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium is CCN(C)CCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC[N+](C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(CCC(=O)[Tl])cc2)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium?

The InChIKey is VAZQOIXHJPQXNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H68N4O5S.Tl/c1-11-53(7)31-14-32-54-46-27-19-38(2)36-44(46)51(3,4)48(54)29-22-40-17-12-18-41(50(40)61-42-24-20-39(21-25-42)16-13-35-57)23-30-49-52(5,6)45-37-43(62(58,59)60)26-28-47(45)55(49)33-15-34-56(8,9)10;/h19-30,36-37H,11-18,31-34H2,1-10H3;/q+1;/p+1.

What are the key properties of 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium?

3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium has a molecular weight of 1066.60 g/mol, XLogP of 9.37, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[1-[3-[ethyl(methyl)amino]propyl]-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium is sourced from PubChem (CID 173381519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).