3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium

C47H56N8O2+4 — CID 74405874

About 3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium

3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium (PubChem CID 74405874) has the molecular formula C47H56N8O2+4 and a molecular weight of 765.02 g/mol. Its IUPAC name is 3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium.

Molecular Properties

• Compound Name: 3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium
• PubChem CID: 74405874
• Molecular Formula: C47H56N8O2+4
• Molecular Weight: 765.02 g/mol
• Exact Mass: 764.45
• IUPAC Name: 3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium
• SMILES: C[n+]1cccc2oc(C=C3C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN4C=CC(=Cc5nc6c(ccc[n+]6C)o5)c5ccccc54)c4ccccc43)nc21
• InChI: InChI=1S/C47H56N8O2/c1-50-24-11-20-42-46(50)48-44(56-42)34-36-22-28-52(40-18-9-7-16-38(36)40)26-13-30-54(3,4)32-15-33-55(5,6)31-14-27-53-29-23-37(39-17-8-10-19-41(39)53)35-45-49-47-43(57-45)21-12-25-51(47)2/h7-12,16-25,28-29,34-35H,13-15,26-27,30-33H2,1-6H3/q+4
• InChIKey: OODIVTSMHJGECZ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 66.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.02
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium?

The IUPAC name of 3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium (CID 74405874) is 3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium.

What is the SMILES notation for 3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium?

The canonical SMILES for 3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium is C[n+]1cccc2oc(C=C3C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN4C=CC(=Cc5nc6c(ccc[n+]6C)o5)c5ccccc54)c4ccccc43)nc21.

What is the InChIKey of 3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium?

The InChIKey is OODIVTSMHJGECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N8O2/c1-50-24-11-20-42-46(50)48-44(56-42)34-36-22-28-52(40-18-9-7-16-38(36)40)26-13-30-54(3,4)32-15-33-55(5,6)31-14-27-53-29-23-37(39-17-8-10-19-41(39)53)35-45-49-47-43(57-45)21-12-25-51(47)2/h7-12,16-25,28-29,34-35H,13-15,26-27,30-33H2,1-6H3/q+4.

What are the key properties of 3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium?

3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium has a molecular weight of 765.02 g/mol, XLogP of 7.39, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(4-methyl-[1,3]oxazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl]azanium is sourced from PubChem (CID 74405874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).