1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C25H45N3O3 — CID 22255851

IUPAC1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCCCCCCCCCCN1C(=O)N(C(C)=O)C2(CC(C)(C)NC(C)(C)C2)C1=O
InChIInChI=1S/C25H45N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-27-21(30)25(28(20(2)29)22(27)31)18-23(3,4)26-24(5,6)19-25/h26H,7-19H2,1-6H3
InChIKeyVTKUXAORZJYABT-UHFFFAOYSA-N
MW435.65 g/mol
LogP5.40
Rot. Bonds11

About 1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 22255851) has the molecular formula C25H45N3O3 and a molecular weight of 435.65 g/mol. Its IUPAC name is 1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID22255851
Molecular FormulaC25H45N3O3
Molecular Weight435.65 g/mol
Exact Mass435.35
IUPAC Name1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCCCCCCCCCCN1C(=O)N(C(C)=O)C2(CC(C)(C)NC(C)(C)C2)C1=O
InChIInChI=1S/C25H45N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-27-21(30)25(28(20(2)29)22(27)31)18-23(3,4)26-24(5,6)19-25/h26H,7-19H2,1-6H3
InChIKeyVTKUXAORZJYABT-UHFFFAOYSA-N
XLogP5.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 22255851) is 1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCCCCCCCCCCCN1C(=O)N(C(C)=O)C2(CC(C)(C)NC(C)(C)C2)C1=O.
What is the InChIKey of 1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is VTKUXAORZJYABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-27-21(30)25(28(20(2)29)22(27)31)18-23(3,4)26-24(5,6)19-25/h26H,7-19H2,1-6H3.
What are the key properties of 1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 435.65 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-dodecyl-7,7,9,9-tetramethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 22255851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).