3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one

C52H36N3O4+3 — CID 123451466

About 3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one

3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one (PubChem CID 123451466) has the molecular formula C52H36N3O4+3 and a molecular weight of 766.88 g/mol. Its IUPAC name is 3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one.

Molecular Properties

• Compound Name: 3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
• PubChem CID: 123451466
• Molecular Formula: C52H36N3O4+3
• Molecular Weight: 766.88 g/mol
• Exact Mass: 766.27
• IUPAC Name: 3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
• SMILES: Cc1ccc2c(c1-c1ccc3ccccc3[n+]1C(C1OC(=O)c3cccc[n+]31)C1c3ccc4c(oc5ccccc54)c3-c3ccc4ccccc4[n+]31)OC1C=CC=CC21
• InChI: InChI=1S/C52H36N3O4/c1-30-21-24-35-33-14-4-8-19-43(33)57-49(35)45(30)40-27-22-32-13-3-7-17-39(32)55(40)48(51-53-29-11-10-18-42(53)52(56)59-51)47-37-26-25-36-34-15-5-9-20-44(34)58-50(36)46(37)41-28-23-31-12-2-6-16-38(31)54(41)47/h2-29,33,43,47-48,51H,1H3/q+3
• InChIKey: YHCUWFIBJPXKJZ-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 60.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.88
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?

The IUPAC name of 3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one (CID 123451466) is 3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one.

What is the SMILES notation for 3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?

The canonical SMILES for 3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one is Cc1ccc2c(c1-c1ccc3ccccc3[n+]1C(C1OC(=O)c3cccc[n+]31)C1c3ccc4c(oc5ccccc54)c3-c3ccc4ccccc4[n+]31)OC1C=CC=CC21.

What is the InChIKey of 3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?

The InChIKey is YHCUWFIBJPXKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N3O4/c1-30-21-24-35-33-14-4-8-19-43(33)57-49(35)45(30)40-27-22-32-13-3-7-17-39(32)55(40)48(51-53-29-11-10-18-42(53)52(56)59-51)47-37-26-25-36-34-15-5-9-20-44(34)58-50(36)46(37)41-28-23-31-12-2-6-16-38(31)54(41)47/h2-29,33,43,47-48,51H,1H3/q+3.

What are the key properties of 3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?

3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one has a molecular weight of 766.88 g/mol, XLogP of 9.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3-methyl-5a,9a-dihydrodibenzofuran-4-yl)quinolin-1-ium-1-yl]-(3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaen-14-yl)methyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one is sourced from PubChem (CID 123451466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).