[4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C28H30N4O6S2 — CID 169287656

About [4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 169287656) has the molecular formula C28H30N4O6S2 and a molecular weight of 582.70 g/mol. Its IUPAC name is [4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• PubChem CID: 169287656
• Molecular Formula: C28H30N4O6S2
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.16
• IUPAC Name: [4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
• SMILES: CN(CCCn1nnc2cc(C=O)c3c(c21)OCO3)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1
• InChI: InChI=1S/C28H30N4O6S2/c1-31(11-4-12-32-24-21(29-30-32)15-18(16-33)25-26(24)37-17-36-25)19-7-9-20(10-8-19)38-27(34)28(35,22-5-2-13-39-22)23-6-3-14-40-23/h2-3,5-6,13-16,19-20,35H,4,7-12,17H2,1H3
• InChIKey: HZUXGGMCPJXNLD-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The IUPAC name of [4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 169287656) is [4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

What is the SMILES notation for [4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The canonical SMILES for [4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCCn1nnc2cc(C=O)c3c(c21)OCO3)C1CCC(OC(=O)C(O)(c2cccs2)c2cccs2)CC1.

What is the InChIKey of [4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

The InChIKey is HZUXGGMCPJXNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S2/c1-31(11-4-12-32-24-21(29-30-32)15-18(16-33)25-26(24)37-17-36-25)19-7-9-20(10-8-19)38-27(34)28(35,22-5-2-13-39-22)23-6-3-14-40-23/h2-3,5-6,13-16,19-20,35H,4,7-12,17H2,1H3.

What are the key properties of [4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?

[4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 582.70 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(5-formyl-[1,3]dioxolo[4,5-g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 169287656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).