N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide

C46H74N2O9 — CID 6680110

About N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide

N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide (PubChem CID 6680110) has the molecular formula C46H74N2O9 and a molecular weight of 799.10 g/mol. Its IUPAC name is N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide
• PubChem CID: 6680110
• Molecular Formula: C46H74N2O9
• Molecular Weight: 799.10 g/mol
• Exact Mass: 798.54
• IUPAC Name: N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2O[C@H](CN3CCOCCOCCOCCOCCOCC3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C46H74N2O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-45(50)47-42-17-15-16-41(35-42)46-56-43(36-44(57-46)40-21-19-39(38-49)20-22-40)37-48-23-25-51-27-29-53-31-33-55-34-32-54-30-28-52-26-24-48/h15-17,19-22,35,43-44,46,49H,2-14,18,23-34,36-38H2,1H3,(H,47,50)/t43-,44+,46?/m0/s1
• InChIKey: GIOUHXZNMGWFJG-IQROAOFKSA-N
• XLogP: 8.54
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.10
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide?

The IUPAC name of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide (CID 6680110) is N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide.

What is the SMILES notation for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide?

The canonical SMILES for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2O[C@H](CN3CCOCCOCCOCCOCCOCC3)C[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide?

The InChIKey is GIOUHXZNMGWFJG-IQROAOFKSA-N. The full InChI is InChI=1S/C46H74N2O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-45(50)47-42-17-15-16-41(35-42)46-56-43(36-44(57-46)40-21-19-39(38-49)20-22-40)37-48-23-25-51-27-29-53-31-33-55-34-32-54-30-28-52-26-24-48/h15-17,19-22,35,43-44,46,49H,2-14,18,23-34,36-38H2,1H3,(H,47,50)/t43-,44+,46?/m0/s1.

What are the key properties of N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide?

N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide has a molecular weight of 799.10 g/mol, XLogP of 8.54, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide is sourced from PubChem (CID 6680110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).