6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid

C32H37N4O8S+ — CID 102162945

About 6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid

6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid (PubChem CID 102162945) has the molecular formula C32H37N4O8S+ and a molecular weight of 637.74 g/mol. Its IUPAC name is 6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid.

Molecular Properties

• Compound Name: 6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid
• PubChem CID: 102162945
• Molecular Formula: C32H37N4O8S+
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.23
• IUPAC Name: 6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid
• SMILES: CCN(CC)c1ccc2cc(C=Cc3ccc(S(=O)(=O)O)c[n+]3CCCCCC(=O)NCCN3C(=O)C=CC3=O)c(=O)oc2c1
• InChI: InChI=1S/C32H36N4O8S/c1-3-34(4-2)26-12-9-23-20-24(32(40)44-28(23)21-26)10-11-25-13-14-27(45(41,42)43)22-35(25)18-7-5-6-8-29(37)33-17-19-36-30(38)15-16-31(36)39/h9-16,20-22H,3-8,17-19H2,1-2H3,(H-,33,37,41,42,43)/p+1
• InChIKey: BGCLDRGNZCOAQK-UHFFFAOYSA-O
• XLogP: 2.95
• TPSA: 158.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
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': 'phthalimide', '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 6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid?

The IUPAC name of 6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid (CID 102162945) is 6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid.

What is the SMILES notation for 6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid?

The canonical SMILES for 6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid is CCN(CC)c1ccc2cc(C=Cc3ccc(S(=O)(=O)O)c[n+]3CCCCCC(=O)NCCN3C(=O)C=CC3=O)c(=O)oc2c1.

What is the InChIKey of 6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid?

The InChIKey is BGCLDRGNZCOAQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36N4O8S/c1-3-34(4-2)26-12-9-23-20-24(32(40)44-28(23)21-26)10-11-25-13-14-27(45(41,42)43)22-35(25)18-7-5-6-8-29(37)33-17-19-36-30(38)15-16-31(36)39/h9-16,20-22H,3-8,17-19H2,1-2H3,(H-,33,37,41,42,43)/p+1.

What are the key properties of 6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid?

6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid has a molecular weight of 637.74 g/mol, XLogP of 2.95, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]pyridin-1-ium-3-sulfonic acid is sourced from PubChem (CID 102162945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).