N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide

C39H54N2O5S — CID 4080412

About N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide

N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide (PubChem CID 4080412) has the molecular formula C39H54N2O5S and a molecular weight of 662.94 g/mol. Its IUPAC name is N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide
• PubChem CID: 4080412
• Molecular Formula: C39H54N2O5S
• Molecular Weight: 662.94 g/mol
• Exact Mass: 662.38
• IUPAC Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2OC(CSc3cccc[n+]3[O-])CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C39H54N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-37(43)40-34-19-17-18-33(27-34)39-45-35(30-47-38-21-15-16-26-41(38)44)28-36(46-39)32-24-22-31(29-42)23-25-32/h15-19,21-27,35-36,39,42H,2-14,20,28-30H2,1H3,(H,40,43)
• InChIKey: VOHLGQLKWGVDJW-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 94.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.94
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide?

The IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide (CID 4080412) is N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide.

What is the SMILES notation for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide?

The canonical SMILES for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2OC(CSc3cccc[n+]3[O-])CC(c3ccc(CO)cc3)O2)c1.

What is the InChIKey of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide?

The InChIKey is VOHLGQLKWGVDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-37(43)40-34-19-17-18-33(27-34)39-45-35(30-47-38-21-15-16-26-41(38)44)28-36(46-39)32-24-22-31(29-42)23-25-32/h15-19,21-27,35-36,39,42H,2-14,20,28-30H2,1H3,(H,40,43).

What are the key properties of N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide?

N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide has a molecular weight of 662.94 g/mol, XLogP of 9.57, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexadecanamide is sourced from PubChem (CID 4080412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).