N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide

C37H41N3O7S — CID 3673634

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

N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (PubChem CID 3673634) has the molecular formula C37H41N3O7S and a molecular weight of 671.82 g/mol. Its IUPAC name is N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• PubChem CID: 3673634
• Molecular Formula: C37H41N3O7S
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.27
• IUPAC Name: N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• SMILES: O=C(CCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3cccc[n+]3[O-])CC(c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C37H41N3O7S/c41-24-26-13-15-28(16-14-26)33-22-31(25-48-36-12-6-7-21-40(36)45)46-37(47-33)29-19-17-27(18-20-29)32-9-5-4-8-30(32)23-38-34(42)10-2-1-3-11-35(43)39-44/h4-9,12-21,31,33,37,41,44H,1-3,10-11,22-25H2,(H,38,42)(H,39,43)
• InChIKey: DGMLQDPVTAAZSM-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 144.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (CID 3673634) is N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is O=C(CCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(CSc3cccc[n+]3[O-])CC(c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is DGMLQDPVTAAZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O7S/c41-24-26-13-15-28(16-14-26)33-22-31(25-48-36-12-6-7-21-40(36)45)46-37(47-33)29-19-17-27(18-20-29)32-9-5-4-8-30(32)23-38-34(42)10-2-1-3-11-35(43)39-44/h4-9,12-21,31,33,37,41,44H,1-3,10-11,22-25H2,(H,38,42)(H,39,43).

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

N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide has a molecular weight of 671.82 g/mol, XLogP of 5.89, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 3673634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).