2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H41IN4O2S — CID 110048442

About 2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048442) has the molecular formula C21H41IN4O2S and a molecular weight of 540.56 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110048442
• Molecular Formula: C21H41IN4O2S
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.20
• IUPAC Name: 2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC1CCOC2(CCSC2)C1.I
• InChI: InChI=1S/C21H40N4O2S.HI/c1-5-7-8-17(6-2)14-22-20(23-15-19(26)25(3)4)24-18-9-11-27-21(13-18)10-12-28-16-21;/h17-18H,5-16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: JUTJGPIOQPWHCD-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048442) is 2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC1CCOC2(CCSC2)C1.I.

What is the InChIKey of 2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is JUTJGPIOQPWHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2S.HI/c1-5-7-8-17(6-2)14-22-20(23-15-19(26)25(3)4)24-18-9-11-27-21(13-18)10-12-28-16-21;/h17-18H,5-16H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 540.56 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).