bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate

C44H64N12O12+2 — CID 57290494

About bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate

bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate (PubChem CID 57290494) has the molecular formula C44H64N12O12+2 and a molecular weight of 953.07 g/mol. Its IUPAC name is bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate.

Molecular Properties

• Compound Name: bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate
• PubChem CID: 57290494
• Molecular Formula: C44H64N12O12+2
• Molecular Weight: 953.07 g/mol
• Exact Mass: 952.48
• IUPAC Name: bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate
• SMILES: CCn1nnn(CC[N+]2(OC(=O)C(=O)O[N+]3(CCn4nnn(CC)c4=O)CCC(COC)(N(OCc4ccccc4)C(C)=O)CC3)CCC(COC)(N(OCc3ccccc3)C(C)=O)CC2)c1=O
• InChI: InChI=1S/C44H64N12O12/c1-7-49-41(61)51(47-45-49)23-29-55(25-19-43(20-26-55,33-63-5)53(35(3)57)65-31-37-15-11-9-12-16-37)67-39(59)40(60)68-56(30-24-52-42(62)50(8-2)46-48-52)27-21-44(22-28-56,34-64-6)54(36(4)58)66-32-38-17-13-10-14-18-38/h9-18H,7-8,19-34H2,1-6H3/q+2
• InChIKey: QTHFKWORNYDAPN-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 235.56 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.07
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate?

The IUPAC name of bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate (CID 57290494) is bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate.

What is the SMILES notation for bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate?

The canonical SMILES for bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate is CCn1nnn(CC[N+]2(OC(=O)C(=O)O[N+]3(CCn4nnn(CC)c4=O)CCC(COC)(N(OCc4ccccc4)C(C)=O)CC3)CCC(COC)(N(OCc3ccccc3)C(C)=O)CC2)c1=O.

What is the InChIKey of bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate?

The InChIKey is QTHFKWORNYDAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N12O12/c1-7-49-41(61)51(47-45-49)23-29-55(25-19-43(20-26-55,33-63-5)53(35(3)57)65-31-37-15-11-9-12-16-37)67-39(59)40(60)68-56(30-24-52-42(62)50(8-2)46-48-52)27-21-44(22-28-56,34-64-6)54(36(4)58)66-32-38-17-13-10-14-18-38/h9-18H,7-8,19-34H2,1-6H3/q+2.

What are the key properties of bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate?

bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate has a molecular weight of 953.07 g/mol, XLogP of 0.80, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-1-ium-1-yl] oxalate is sourced from PubChem (CID 57290494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).