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

C29H36N3O8S2+ — CID 135925299

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

2-[(E)-2-[7-(diethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 135925299) has the molecular formula C29H36N3O8S2+ and a molecular weight of 618.75 g/mol. Its IUPAC name is 2-[(E)-2-[7-(diethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[7-(diethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 135925299
• Molecular Formula: C29H36N3O8S2+
• Molecular Weight: 618.75 g/mol
• Exact Mass: 618.19
• IUPAC Name: 2-[(E)-2-[7-(diethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• SMILES: CCN(CC)c1ccc2c(O)c(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)c(=O)n(C)c2c1
• InChI: InChI=1S/C29H35N3O8S2/c1-6-31(7-2)19-9-11-21-25(17-19)30(5)28(34)22(27(21)33)12-14-26-29(3,4)23-18-20(42(38,39)40)10-13-24(23)32(26)15-8-16-41(35,36)37/h9-14,17-18H,6-8,15-16H2,1-5H3,(H2,35,36,37,38,39,40)/p+1
• InChIKey: QVSGBYVELMOCOX-UHFFFAOYSA-O
• XLogP: 3.70
• TPSA: 157.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.75
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-(diethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[(E)-2-[7-(diethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 135925299) is 2-[(E)-2-[7-(diethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-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-(diethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[(E)-2-[7-(diethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is CCN(CC)c1ccc2c(O)c(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)c(=O)n(C)c2c1.

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

The InChIKey is QVSGBYVELMOCOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35N3O8S2/c1-6-31(7-2)19-9-11-21-25(17-19)30(5)28(34)22(27(21)33)12-14-26-29(3,4)23-18-20(42(38,39)40)10-13-24(23)32(26)15-8-16-41(35,36)37/h9-14,17-18H,6-8,15-16H2,1-5H3,(H2,35,36,37,38,39,40)/p+1.

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

2-[(E)-2-[7-(diethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 618.75 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[7-(diethylamino)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 135925299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).