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

C31H37N3O6S — CID 5081187

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

6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide (PubChem CID 5081187) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• PubChem CID: 5081187
• Molecular Formula: C31H37N3O6S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.24
• IUPAC Name: 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide
• SMILES: CC(=O)NCCCCCC(=O)Nc1cccc(C2OC(CSc3cccc[n+]3[O-])CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H37N3O6S/c1-22(36)32-16-5-2-3-10-29(37)33-26-9-7-8-25(18-26)31-39-27(21-41-30-11-4-6-17-34(30)38)19-28(40-31)24-14-12-23(20-35)13-15-24/h4,6-9,11-15,17-18,27-28,31,35H,2-3,5,10,16,19-21H2,1H3,(H,32,36)(H,33,37)
• InChIKey: ZZYZTGQQACMNEO-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 123.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide (CID 5081187) is 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide.

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

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

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

The InChIKey is ZZYZTGQQACMNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6S/c1-22(36)32-16-5-2-3-10-29(37)33-26-9-7-8-25(18-26)31-39-27(21-41-30-11-4-6-17-34(30)38)19-28(40-31)24-14-12-23(20-35)13-15-24/h4,6-9,11-15,17-18,27-28,31,35H,2-3,5,10,16,19-21H2,1H3,(H,32,36)(H,33,37).

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

6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide has a molecular weight of 579.72 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanamide is sourced from PubChem (CID 5081187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).