3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane

C20H54N2O2P4S2 — CID 162165138

IUPAC3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane
SMILESCC.CCC.CCC.CCC.CCC.CNc1c(NC)c(=O)c1=O.P.P.P=S.P=S
InChIInChI=1S/C6H8N2O2.4C3H8.C2H6.2HPS.2H3P/c1-7-3-4(8-2)6(10)5(3)9;4*1-3-2;3*1-2;;/h7-8H,1-2H3;4*3H2,1-2H3;1-2H3;2*1H;2*1H3
InChIKeyZNAGZDOOKJYEJV-UHFFFAOYSA-N
MW542.69 g/mol
LogP7.36
Rot. Bonds2

About 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane

3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane (PubChem CID 162165138) has the molecular formula C20H54N2O2P4S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane.

Molecular Properties

Compound Name3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane
PubChem CID162165138
Molecular FormulaC20H54N2O2P4S2
Molecular Weight542.69 g/mol
Exact Mass542.26
IUPAC Name3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane
SMILESCC.CCC.CCC.CCC.CCC.CNc1c(NC)c(=O)c1=O.P.P.P=S.P=S
InChIInChI=1S/C6H8N2O2.4C3H8.C2H6.2HPS.2H3P/c1-7-3-4(8-2)6(10)5(3)9;4*1-3-2;3*1-2;;/h7-8H,1-2H3;4*3H2,1-2H3;1-2H3;2*1H;2*1H3
InChIKeyZNAGZDOOKJYEJV-UHFFFAOYSA-N
XLogP7.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane?
The IUPAC name of 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane (CID 162165138) is 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane.
What is the SMILES notation for 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane?
The canonical SMILES for 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane is CC.CCC.CCC.CCC.CCC.CNc1c(NC)c(=O)c1=O.P.P.P=S.P=S.
What is the InChIKey of 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane?
The InChIKey is ZNAGZDOOKJYEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.4C3H8.C2H6.2HPS.2H3P/c1-7-3-4(8-2)6(10)5(3)9;4*1-3-2;3*1-2;;/h7-8H,1-2H3;4*3H2,1-2H3;1-2H3;2*1H;2*1H3.
What are the key properties of 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane?
3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane has a molecular weight of 542.69 g/mol, XLogP of 7.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methylamino)cyclobut-3-ene-1,2-dione;ethane;phosphane;propane;sulfanylidenephosphane is sourced from PubChem (CID 162165138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).