N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide

C22H29BrN2O10 — CID 171375970

About N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide

N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide (PubChem CID 171375970) has the molecular formula C22H29BrN2O10 and a molecular weight of 561.38 g/mol. Its IUPAC name is N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide.

Molecular Properties

• Compound Name: N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide
• PubChem CID: 171375970
• Molecular Formula: C22H29BrN2O10
• Molecular Weight: 561.38 g/mol
• Exact Mass: 560.10
• IUPAC Name: N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide
• SMILES: Br.CC/N=C(\[O-])c1ccc[n+](C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1
• InChI: InChI=1S/C22H28N2O10.BrH/c1-6-23-21(29)16-8-7-9-24(10-16)22-20(33-15(5)28)19(32-14(4)27)18(31-13(3)26)17(34-22)11-30-12(2)25;/h7-10,17-20,22H,6,11H2,1-5H3;1H
• InChIKey: IEPOQWLFNOAXFB-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 153.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.38
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide?

The IUPAC name of N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide (CID 171375970) is N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide.

What is the SMILES notation for N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide?

The canonical SMILES for N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide is Br.CC/N=C(\[O-])c1ccc[n+](C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1.

What is the InChIKey of N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide?

The InChIKey is IEPOQWLFNOAXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O10.BrH/c1-6-23-21(29)16-8-7-9-24(10-16)22-20(33-15(5)28)19(32-14(4)27)18(31-13(3)26)17(34-22)11-30-12(2)25;/h7-10,17-20,22H,6,11H2,1-5H3;1H.

What are the key properties of N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide?

N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide has a molecular weight of 561.38 g/mol, XLogP of -0.07, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyridin-1-ium-3-carboximidate;hydrobromide is sourced from PubChem (CID 171375970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).