6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide

C31H35BrN2O4 — CID 173237871

About 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide

6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide (PubChem CID 173237871) has the molecular formula C31H35BrN2O4 and a molecular weight of 579.54 g/mol. Its IUPAC name is 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide.

Molecular Properties

• Compound Name: 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide
• PubChem CID: 173237871
• Molecular Formula: C31H35BrN2O4
• Molecular Weight: 579.54 g/mol
• Exact Mass: 578.18
• IUPAC Name: 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide
• SMILES: CCN(CC)c1ccc2cc(C=Cc3ccc4cccc(C)c4[n+]3CCCCCC(=O)O)c(=O)oc2c1.[Br-]
• InChI: InChI=1S/C31H34N2O4.BrH/c1-4-32(5-2)27-18-14-24-20-25(31(36)37-28(24)21-27)15-17-26-16-13-23-11-9-10-22(3)30(23)33(26)19-8-6-7-12-29(34)35;/h9-11,13-18,20-21H,4-8,12,19H2,1-3H3;1H
• InChIKey: ZUAYYCXBULNOCK-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 74.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.54
LogP ≤ 5	3.21
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-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide?

The IUPAC name of 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide (CID 173237871) is 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide.

What is the SMILES notation for 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide?

The canonical SMILES for 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide is CCN(CC)c1ccc2cc(C=Cc3ccc4cccc(C)c4[n+]3CCCCCC(=O)O)c(=O)oc2c1.[Br-].

What is the InChIKey of 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide?

The InChIKey is ZUAYYCXBULNOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4.BrH/c1-4-32(5-2)27-18-14-24-20-25(31(36)37-28(24)21-27)15-17-26-16-13-23-11-9-10-22(3)30(23)33(26)19-8-6-7-12-29(34)35;/h9-11,13-18,20-21H,4-8,12,19H2,1-3H3;1H.

What are the key properties of 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide?

6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide has a molecular weight of 579.54 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-8-methylquinolin-1-ium-1-yl]hexanoic acid bromide is sourced from PubChem (CID 173237871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).