2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C36H49N2O9S2+ — CID 54678144

About 2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 54678144) has the molecular formula C36H49N2O9S2+ and a molecular weight of 717.93 g/mol. Its IUPAC name is 2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 54678144
• Molecular Formula: C36H49N2O9S2+
• Molecular Weight: 717.93 g/mol
• Exact Mass: 717.29
• IUPAC Name: 2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• SMILES: CCCCCCN(CCCCCC)c1ccc2c(O)c(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)c(=O)oc2c1
• InChI: InChI=1S/C36H48N2O9S2/c1-5-7-9-11-20-37(21-12-10-8-6-2)26-14-16-28-32(24-26)47-35(40)29(34(28)39)17-19-33-36(3,4)30-25-27(49(44,45)46)15-18-31(30)38(33)22-13-23-48(41,42)43/h14-19,24-25H,5-13,20-23H2,1-4H3,(H2,41,42,43,44,45,46)/p+1
• InChIKey: MROXQJCEJMIUIE-UHFFFAOYSA-O
• XLogP: 7.08
• TPSA: 165.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.93
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 54678144) is 2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is CCCCCCN(CCCCCC)c1ccc2c(O)c(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)c(=O)oc2c1.

What is the InChIKey of 2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The InChIKey is MROXQJCEJMIUIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H48N2O9S2/c1-5-7-9-11-20-37(21-12-10-8-6-2)26-14-16-28-32(24-26)47-35(40)29(34(28)39)17-19-33-36(3,4)30-25-27(49(44,45)46)15-18-31(30)38(33)22-13-23-48(41,42)43/h14-19,24-25H,5-13,20-23H2,1-4H3,(H2,41,42,43,44,45,46)/p+1.

What are the key properties of 2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 717.93 g/mol, XLogP of 7.08, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[7-(dihexylamino)-4-hydroxy-2-oxochromen-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 54678144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).