4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine

C21H23NO4S — CID 169202758

IUPAC4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine
SMILESCN(Cc1cccc2ccccc12)C1(/C=C/C#CC(C)(C)C)OS(=O)(=O)O1
InChIInChI=1S/C21H23NO4S/c1-20(2,3)14-7-8-15-21(25-27(23,24)26-21)22(4)16-18-12-9-11-17-10-5-6-13-19(17)18/h5-6,8-13,15H,16H2,1-4H3/b15-8+
InChIKeySLQWMVSHDWAWOF-OVCLIPMQSA-N
MW385.49 g/mol
LogP3.82
Rot. Bonds4

About 4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine

4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine (PubChem CID 169202758) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine.

Molecular Properties

Compound Name4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine
PubChem CID169202758
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine
SMILESCN(Cc1cccc2ccccc12)C1(/C=C/C#CC(C)(C)C)OS(=O)(=O)O1
InChIInChI=1S/C21H23NO4S/c1-20(2,3)14-7-8-15-21(25-27(23,24)26-21)22(4)16-18-12-9-11-17-10-5-6-13-19(17)18/h5-6,8-13,15H,16H2,1-4H3/b15-8+
InChIKeySLQWMVSHDWAWOF-OVCLIPMQSA-N
XLogP3.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine?
The IUPAC name of 4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine (CID 169202758) is 4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine.
What is the SMILES notation for 4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine?
The canonical SMILES for 4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine is CN(Cc1cccc2ccccc12)C1(/C=C/C#CC(C)(C)C)OS(=O)(=O)O1.
What is the InChIKey of 4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine?
The InChIKey is SLQWMVSHDWAWOF-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-20(2,3)14-7-8-15-21(25-27(23,24)26-21)22(4)16-18-12-9-11-17-10-5-6-13-19(17)18/h5-6,8-13,15H,16H2,1-4H3/b15-8+.
What are the key properties of 4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine?
4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine has a molecular weight of 385.49 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5,5-dimethylhex-1-en-3-ynyl]-N-methyl-N-(naphthalen-1-ylmethyl)-2,2-dioxo-1,3,2-dioxathietan-4-amine is sourced from PubChem (CID 169202758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).