1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole

C29H27N2O2+ — CID 59956001

About 1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole

1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole (PubChem CID 59956001) has the molecular formula C29H27N2O2+ and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole.

Molecular Properties

• Compound Name: 1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole
• PubChem CID: 59956001
• Molecular Formula: C29H27N2O2+
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.21
• IUPAC Name: 1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole
• SMILES: CCC(=C1Oc2ccc3ccccc3c2N1CC)c1oc2ccc3ccccc3c2[n+]1CC
• InChI: InChI=1S/C29H27N2O2/c1-4-21(28-30(5-2)26-22-13-9-7-11-19(22)15-17-24(26)32-28)29-31(6-3)27-23-14-10-8-12-20(23)16-18-25(27)33-29/h7-18H,4-6H2,1-3H3/q+1
• InChIKey: WTYKGVQORVLHGT-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole?

The IUPAC name of 1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole (CID 59956001) is 1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole.

What is the SMILES notation for 1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole?

The canonical SMILES for 1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole is CCC(=C1Oc2ccc3ccccc3c2N1CC)c1oc2ccc3ccccc3c2[n+]1CC.

What is the InChIKey of 1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole?

The InChIKey is WTYKGVQORVLHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2O2/c1-4-21(28-30(5-2)26-22-13-9-7-11-19(22)15-17-24(26)32-28)29-31(6-3)27-23-14-10-8-12-20(23)16-18-25(27)33-29/h7-18H,4-6H2,1-3H3/q+1.

What are the key properties of 1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole?

1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole has a molecular weight of 435.55 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole is sourced from PubChem (CID 59956001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).