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]pentanediamide

C41H42N4O6S — CID 3371023

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]pentanediamide

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]pentanediamide (PubChem CID 3371023) has the molecular formula C41H42N4O6S and a molecular weight of 718.88 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]pentanediamide.

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]pentanediamide
• PubChem CID: 3371023
• Molecular Formula: C41H42N4O6S
• Molecular Weight: 718.88 g/mol
• Exact Mass: 718.28
• 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]pentanediamide
• SMILES: Nc1ccccc1NC(=O)CCCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4cccc[n+]4[O-])CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C41H42N4O6S/c42-35-9-1-2-10-36(35)44-39(48)12-6-11-38(47)43-25-29-7-5-8-33(23-29)30-18-20-32(21-19-30)41-50-34(27-52-40-13-3-4-22-45(40)49)24-37(51-41)31-16-14-28(26-46)15-17-31/h1-5,7-10,13-23,34,37,41,46H,6,11-12,24-27,42H2,(H,43,47)(H,44,48)
• InChIKey: XOIRTYPOLJRZAW-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 149.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.88
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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]pentanediamide?

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]pentanediamide (CID 3371023) 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]pentanediamide.

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]pentanediamide?

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]pentanediamide is Nc1ccccc1NC(=O)CCCC(=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]pentanediamide?

The InChIKey is XOIRTYPOLJRZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4O6S/c42-35-9-1-2-10-36(35)44-39(48)12-6-11-38(47)43-25-29-7-5-8-33(23-29)30-18-20-32(21-19-30)41-50-34(27-52-40-13-3-4-22-45(40)49)24-37(51-41)31-16-14-28(26-46)15-17-31/h1-5,7-10,13-23,34,37,41,46H,6,11-12,24-27,42H2,(H,43,47)(H,44,48).

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]pentanediamide?

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]pentanediamide has a molecular weight of 718.88 g/mol, XLogP of 6.82, 14 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]pentanediamide is sourced from PubChem (CID 3371023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).