6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid

C26H30BrN2O4+ — CID 72530932

About 6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid

6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 72530932) has the molecular formula C26H30BrN2O4+ and a molecular weight of 514.44 g/mol. Its IUPAC name is 6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
• PubChem CID: 72530932
• Molecular Formula: C26H30BrN2O4+
• Molecular Weight: 514.44 g/mol
• Exact Mass: 513.14
• IUPAC Name: 6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
• SMILES: CCN(CC)c1ccc2cc(C=Cc3ccc(Br)c[n+]3CCCCCC(=O)O)c(=O)oc2c1
• InChI: InChI=1S/C26H29BrN2O4/c1-3-28(4-2)23-13-9-19-16-20(26(32)33-24(19)17-23)10-12-22-14-11-21(27)18-29(22)15-7-5-6-8-25(30)31/h9-14,16-18H,3-8,15H2,1-2H3/p+1
• InChIKey: LBDVVGLXVPKGJJ-UHFFFAOYSA-O
• XLogP: 5.50
• TPSA: 74.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	5.50
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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid (CID 72530932) is 6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid is CCN(CC)c1ccc2cc(C=Cc3ccc(Br)c[n+]3CCCCCC(=O)O)c(=O)oc2c1.

What is the InChIKey of 6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?

The InChIKey is LBDVVGLXVPKGJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29BrN2O4/c1-3-28(4-2)23-13-9-19-16-20(26(32)33-24(19)17-23)10-12-22-14-11-21(27)18-29(22)15-7-5-6-8-25(30)31/h9-14,16-18H,3-8,15H2,1-2H3/p+1.

What are the key properties of 6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?

6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 514.44 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-bromo-2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 72530932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).