2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H33IN4O2S — CID 110044406

IUPAC2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)N1CCSC2(CCCCC2)C1.I
InChIInChI=1S/C17H32N4O2S.HI/c1-20(2)15(22)13-19-16(18-9-11-23-3)21-10-12-24-17(14-21)7-5-4-6-8-17;/h4-14H2,1-3H3,(H,18,19);1H
InChIKeyOHLGKAGNVSFRSI-UHFFFAOYSA-N
MW484.45 g/mol
LogP2.04
Rot. Bonds5

About 2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110044406) has the molecular formula C17H33IN4O2S and a molecular weight of 484.45 g/mol. Its IUPAC name is 2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110044406
Molecular FormulaC17H33IN4O2S
Molecular Weight484.45 g/mol
Exact Mass484.14
IUPAC Name2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOCCN/C(=N\CC(=O)N(C)C)N1CCSC2(CCCCC2)C1.I
InChIInChI=1S/C17H32N4O2S.HI/c1-20(2)15(22)13-19-16(18-9-11-23-3)21-10-12-24-17(14-21)7-5-4-6-8-17;/h4-14H2,1-3H3,(H,18,19);1H
InChIKeyOHLGKAGNVSFRSI-UHFFFAOYSA-N
XLogP2.04
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110044406) is 2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COCCN/C(=N\CC(=O)N(C)C)N1CCSC2(CCCCC2)C1.I.
What is the InChIKey of 2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is OHLGKAGNVSFRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2S.HI/c1-20(2)15(22)13-19-16(18-9-11-23-3)21-10-12-24-17(14-21)7-5-4-6-8-17;/h4-14H2,1-3H3,(H,18,19);1H.
What are the key properties of 2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 484.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxyethylamino)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110044406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).