4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate

C43H39NO5S — CID 162719892

About 4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate

4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 162719892) has the molecular formula C43H39NO5S and a molecular weight of 681.85 g/mol. Its IUPAC name is 4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
• PubChem CID: 162719892
• Molecular Formula: C43H39NO5S
• Molecular Weight: 681.85 g/mol
• Exact Mass: 681.25
• IUPAC Name: 4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C43H39NO5S/c1-43(2)37-30-36(42(45)46)25-26-38(37)44(28-12-13-29-50(47,48)49)39(43)27-22-31-20-23-35(24-21-31)41(34-18-10-5-11-19-34)40(32-14-6-3-7-15-32)33-16-8-4-9-17-33/h3-11,14-27,30H,12-13,28-29H2,1-2H3,(H-,45,46,47,48,49)/b27-22+
• InChIKey: MYZQELXGSUXUOZ-HPNDGRJYSA-N
• XLogP: 8.81
• TPSA: 97.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.85
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate (CID 162719892) is 4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(C(=O)O)cc21.

What is the InChIKey of 4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate?

The InChIKey is MYZQELXGSUXUOZ-HPNDGRJYSA-N. The full InChI is InChI=1S/C43H39NO5S/c1-43(2)37-30-36(42(45)46)25-26-38(37)44(28-12-13-29-50(47,48)49)39(43)27-22-31-20-23-35(24-21-31)41(34-18-10-5-11-19-34)40(32-14-6-3-7-15-32)33-16-8-4-9-17-33/h3-11,14-27,30H,12-13,28-29H2,1-2H3,(H-,45,46,47,48,49)/b27-22+.

What are the key properties of 4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate?

4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 681.85 g/mol, XLogP of 8.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-carboxy-3,3-dimethyl-2-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 162719892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).