actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione

C15H27AcNO3S-2 — CID 153336723

IUPACactinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione
SMILESCC.CC(C)([C-]=O)CC(C)(C)N1C(=O)C=CC1=O.S.[Ac].[CH3-]
InChIInChI=1S/C12H16NO3.C2H6.CH3.Ac.H2S/c1-11(2,8-14)7-12(3,4)13-9(15)5-6-10(13)16;1-2;;;/h5-6H,7H2,1-4H3;1-2H3;1H3;;1H2/q-1;;-1;;
InChIKeyRLWQKBIZQVDQNN-UHFFFAOYSA-N
MW528.45 g/mol
LogP2.81
Rot. Bonds4

About actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione

actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione (PubChem CID 153336723) has the molecular formula C15H27AcNO3S-2 and a molecular weight of 528.45 g/mol. Its IUPAC name is actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Nameactinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione
PubChem CID153336723
Molecular FormulaC15H27AcNO3S-2
Molecular Weight528.45 g/mol
Exact Mass528.20
IUPAC Nameactinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione
SMILESCC.CC(C)([C-]=O)CC(C)(C)N1C(=O)C=CC1=O.S.[Ac].[CH3-]
InChIInChI=1S/C12H16NO3.C2H6.CH3.Ac.H2S/c1-11(2,8-14)7-12(3,4)13-9(15)5-6-10(13)16;1-2;;;/h5-6H,7H2,1-4H3;1-2H3;1H3;;1H2/q-1;;-1;;
InChIKeyRLWQKBIZQVDQNN-UHFFFAOYSA-N
XLogP2.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione?
The IUPAC name of actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione (CID 153336723) is actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione?
The canonical SMILES for actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione is CC.CC(C)([C-]=O)CC(C)(C)N1C(=O)C=CC1=O.S.[Ac].[CH3-].
What is the InChIKey of actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione?
The InChIKey is RLWQKBIZQVDQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO3.C2H6.CH3.Ac.H2S/c1-11(2,8-14)7-12(3,4)13-9(15)5-6-10(13)16;1-2;;;/h5-6H,7H2,1-4H3;1-2H3;1H3;;1H2/q-1;;-1;;.
What are the key properties of actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione?
actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione has a molecular weight of 528.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;carbanide;ethane;sulfane;1-(2,4,4-trimethyl-5-oxopentan-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 153336723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).