1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole

C31H31N2OS+ — CID 58697442

About 1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole

1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole (PubChem CID 58697442) has the molecular formula C31H31N2OS+ and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole.

Molecular Properties

• Compound Name: 1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole
• PubChem CID: 58697442
• Molecular Formula: C31H31N2OS+
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.22
• IUPAC Name: 1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole
• SMILES: CCN1C(=CC=CC=Cc2cc[n+](CCCSC)c3ccccc23)Oc2ccc3ccccc3c21
• InChI: InChI=1S/C31H31N2OS/c1-3-33-30(34-29-19-18-24-13-7-8-15-27(24)31(29)33)17-6-4-5-12-25-20-22-32(21-11-23-35-2)28-16-10-9-14-26(25)28/h4-10,12-20,22H,3,11,21,23H2,1-2H3/q+1
• InChIKey: RCDDYAYMAQBZCA-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 16.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole?

The IUPAC name of 1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole (CID 58697442) is 1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole.

What is the SMILES notation for 1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole?

The canonical SMILES for 1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole is CCN1C(=CC=CC=Cc2cc[n+](CCCSC)c3ccccc23)Oc2ccc3ccccc3c21.

What is the InChIKey of 1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole?

The InChIKey is RCDDYAYMAQBZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2OS/c1-3-33-30(34-29-19-18-24-13-7-8-15-27(24)31(29)33)17-6-4-5-12-25-20-22-32(21-11-23-35-2)28-16-10-9-14-26(25)28/h4-10,12-20,22H,3,11,21,23H2,1-2H3/q+1.

What are the key properties of 1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole?

1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole has a molecular weight of 479.67 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[5-[1-(3-methylsulfanylpropyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[e][1,3]benzoxazole is sourced from PubChem (CID 58697442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).