1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea

C33H35N3O5S — CID 3522527

About 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea

1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 3522527) has the molecular formula C33H35N3O5S and a molecular weight of 585.73 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 3522527
• Molecular Formula: C33H35N3O5S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.23
• IUPAC Name: 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1ccc(C2OC(CSc3cccc[n+]3[O-])C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H35N3O5S/c1-2-34-33(38)35-20-23-11-17-27(18-12-23)32-40-28(22-42-29-10-6-7-19-36(29)39)30(25-8-4-3-5-9-25)31(41-32)26-15-13-24(21-37)14-16-26/h3-19,28,30-32,37H,2,20-22H2,1H3,(H2,34,35,38)
• InChIKey: HNIYALNBRXYVQF-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 106.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

The IUPAC name of 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 3522527) is 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

What is the SMILES notation for 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

The canonical SMILES for 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea is CCNC(=O)NCc1ccc(C2OC(CSc3cccc[n+]3[O-])C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

The InChIKey is HNIYALNBRXYVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5S/c1-2-34-33(38)35-20-23-11-17-27(18-12-23)32-40-28(22-42-29-10-6-7-19-36(29)39)30(25-8-4-3-5-9-25)31(41-32)26-15-13-24(21-37)14-16-26/h3-19,28,30-32,37H,2,20-22H2,1H3,(H2,34,35,38).

What are the key properties of 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 585.73 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 3522527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).