4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium

C21H31N4O9+ — CID 159263882

About 4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium

4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium (PubChem CID 159263882) has the molecular formula C21H31N4O9+ and a molecular weight of 483.50 g/mol. Its IUPAC name is 4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium
• PubChem CID: 159263882
• Molecular Formula: C21H31N4O9+
• Molecular Weight: 483.50 g/mol
• Exact Mass: 483.21
• IUPAC Name: 4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium
• SMILES: CC(=O)NC1[C@H](OCCOCCOCCNC(=O)c2ccc([N+]#N)cc2)OC(CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H30N4O9/c1-13(27)24-17-19(29)18(28)16(12-26)34-21(17)33-11-10-32-9-8-31-7-6-23-20(30)14-2-4-15(25-22)5-3-14/h2-5,16-19,21,26,28-29H,6-12H2,1H3,(H-,23,24,27,30)/p+1/t16?,17?,18-,19+,21+/m0/s1
• InChIKey: SIILNYUPXICQLY-MFCDAZRJSA-O
• XLogP: -1.11
• TPSA: 183.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.50
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium?

The IUPAC name of 4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium (CID 159263882) is 4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium.

What is the SMILES notation for 4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium?

The canonical SMILES for 4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium is CC(=O)NC1[C@H](OCCOCCOCCNC(=O)c2ccc([N+]#N)cc2)OC(CO)[C@H](O)[C@@H]1O.

What is the InChIKey of 4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium?

The InChIKey is SIILNYUPXICQLY-MFCDAZRJSA-O. The full InChI is InChI=1S/C21H30N4O9/c1-13(27)24-17-19(29)18(28)16(12-26)34-21(17)33-11-10-32-9-8-31-7-6-23-20(30)14-2-4-15(25-22)5-3-14/h2-5,16-19,21,26,28-29H,6-12H2,1H3,(H-,23,24,27,30)/p+1/t16?,17?,18-,19+,21+/m0/s1.

What are the key properties of 4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium?

4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium has a molecular weight of 483.50 g/mol, XLogP of -1.11, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]benzenediazonium is sourced from PubChem (CID 159263882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).