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

C52H70N4O5STl+3 — CID 173381518

About 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-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-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium (PubChem CID 173381518) has the molecular formula C52H70N4O5STl+3 and a molecular weight of 1067.60 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-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-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-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium
• PubChem CID: 173381518
• Molecular Formula: C52H70N4O5STl+3
• Molecular Weight: 1067.60 g/mol
• Exact Mass: 1067.48
• IUPAC Name: 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium
• SMILES: Cc1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCC[N+](C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C1Oc1ccc(CCC(=O)[Tl])cc1)N2CCC[N+](C)(C)C
• InChI: InChI=1S/C52H69N4O5S.Tl/c1-38-19-27-46-44(36-38)51(2,3)48(53(46)31-14-33-55(6,7)8)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(4,5)45-37-43(62(58,59)60)26-28-47(45)54(49)32-15-34-56(9,10)11;/h19-30,36-37H,12-18,31-34H2,1-11H3;/q+2;/p+1
• InChIKey: JFBGKDUEGQVHAI-UHFFFAOYSA-O
• XLogP: 9.12
• TPSA: 86.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.60
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-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-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium (CID 173381518) is 3-[4-[2-[2-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[2-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-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-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-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-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium is Cc1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCC[N+](C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C1Oc1ccc(CCC(=O)[Tl])cc1)N2CCC[N+](C)(C)C.

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-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium?

The InChIKey is JFBGKDUEGQVHAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H69N4O5S.Tl/c1-38-19-27-46-44(36-38)51(2,3)48(53(46)31-14-33-55(6,7)8)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(4,5)45-37-43(62(58,59)60)26-28-47(45)54(49)32-15-34-56(9,10)11;/h19-30,36-37H,12-18,31-34H2,1-11H3;/q+2;/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-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-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-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium has a molecular weight of 1067.60 g/mol, XLogP of 9.12, 17 rotatable bonds, 1 hydrogen bond donors, and 5 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-[3,3,5-trimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoylthallium is sourced from PubChem (CID 173381518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).