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

C21H41IN4O2S — CID 110048442

IUPAC2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC1CCOC2(CCSC2)C1.I
InChIInChI=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
InChIKeyJUTJGPIOQPWHCD-UHFFFAOYSA-N
MW540.56 g/mol
LogP3.50
Rot. Bonds9

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 Name2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110048442
Molecular FormulaC21H41IN4O2S
Molecular Weight540.56 g/mol
Exact Mass540.20
IUPAC Name2-[[(2-ethylhexylamino)-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NC1CCOC2(CCSC2)C1.I
InChIInChI=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
InChIKeyJUTJGPIOQPWHCD-UHFFFAOYSA-N
XLogP3.50
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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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).