bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate

C50H58N10O8 — CID 154697355

About bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate

bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate (PubChem CID 154697355) has the molecular formula C50H58N10O8 and a molecular weight of 927.08 g/mol. Its IUPAC name is bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate.

Molecular Properties

• Compound Name: bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate
• PubChem CID: 154697355
• Molecular Formula: C50H58N10O8
• Molecular Weight: 927.08 g/mol
• Exact Mass: 926.44
• IUPAC Name: bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate
• SMILES: Cc1noc(C)c1-c1cnc2cc(C(=O)NCC[n+]3ccc(C(C)(C)C)cc3)ccn12.Cc1noc(C)c1-c1cnc2cc(C(=O)NCC[n+]3ccc(C(C)(C)C)cc3)ccn12.O=C[O-].O=C[O-]
• InChI: InChI=1S/2C24H27N5O2.2CH2O2/c2*1-16-22(17(2)31-27-16)20-15-26-21-14-18(6-12-29(20)21)23(30)25-9-13-28-10-7-19(8-11-28)24(3,4)5;2*2-1-3/h2*6-8,10-12,14-15H,9,13H2,1-5H3;2*1H,(H,2,3)
• InChIKey: PVTMFRAQTNXXBE-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 232.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.08
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate?

The IUPAC name of bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate (CID 154697355) is bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate.

What is the SMILES notation for bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate?

The canonical SMILES for bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate is Cc1noc(C)c1-c1cnc2cc(C(=O)NCC[n+]3ccc(C(C)(C)C)cc3)ccn12.Cc1noc(C)c1-c1cnc2cc(C(=O)NCC[n+]3ccc(C(C)(C)C)cc3)ccn12.O=C[O-].O=C[O-].

What is the InChIKey of bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate?

The InChIKey is PVTMFRAQTNXXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27N5O2.2CH2O2/c2*1-16-22(17(2)31-27-16)20-15-26-21-14-18(6-12-29(20)21)23(30)25-9-13-28-10-7-19(8-11-28)24(3,4)5;2*2-1-3/h2*6-8,10-12,14-15H,9,13H2,1-5H3;2*1H,(H,2,3).

What are the key properties of bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate?

bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate has a molecular weight of 927.08 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[2-(4-tert-butylpyridin-1-ium-1-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridine-7-carboxamide) diformate is sourced from PubChem (CID 154697355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).