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

C44H48N4O6S — CID 4539372

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

N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 4539372) has the molecular formula C44H48N4O6S and a molecular weight of 760.96 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 4539372
• Molecular Formula: C44H48N4O6S
• Molecular Weight: 760.96 g/mol
• Exact Mass: 760.33
• IUPAC Name: N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4cccc[n+]4[O-])CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C44H48N4O6S/c45-38-12-5-6-13-39(38)47-42(51)15-4-2-1-3-14-41(50)46-28-32-10-9-11-36(26-32)33-21-23-35(24-22-33)44-53-37(30-55-43-16-7-8-25-48(43)52)27-40(54-44)34-19-17-31(29-49)18-20-34/h5-13,16-26,37,40,44,49H,1-4,14-15,27-30,45H2,(H,46,50)(H,47,51)
• InChIKey: PNTXLAORUQGGJZ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 149.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.96
LogP ≤ 5	7.99
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': 'aniline', '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'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 4539372) is N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4cccc[n+]4[O-])CC(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is PNTXLAORUQGGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4O6S/c45-38-12-5-6-13-39(38)47-42(51)15-4-2-1-3-14-41(50)46-28-32-10-9-11-36(26-32)33-21-23-35(24-22-33)44-53-37(30-55-43-16-7-8-25-48(43)52)27-40(54-44)34-19-17-31(29-49)18-20-34/h5-13,16-26,37,40,44,49H,1-4,14-15,27-30,45H2,(H,46,50)(H,47,51).

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

N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 760.96 g/mol, XLogP of 7.99, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 4539372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).