N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide

C20H38AlCl4N5P2S2 — CID 134912324

About N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide

N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide (PubChem CID 134912324) has the molecular formula C20H38AlCl4N5P2S2 and a molecular weight of 643.44 g/mol. Its IUPAC name is N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide.

Molecular Properties

• Compound Name: N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
• PubChem CID: 134912324
• Molecular Formula: C20H38AlCl4N5P2S2
• Molecular Weight: 643.44 g/mol
• Exact Mass: 641.06
• IUPAC Name: N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide
• SMILES: CCN(CC)P(N(CC)CC)N(CC)CC.CSc1n[n+](-c2ccccc2)ps1.Cl[Al-](Cl)(Cl)Cl
• InChI: InChI=1S/C12H30N3P.C8H8N2PS2.Al.4ClH/c1-7-13(8-2)16(14(9-3)10-4)15(11-5)12-6;1-12-8-9-10(11-13-8)7-5-3-2-4-6-7;;;;;/h7-12H2,1-6H3;2-6H,1H3;;4*1H/q;+1;+3;;;;/p-4
• InChIKey: ZSLHIQMVGJFOSJ-UHFFFAOYSA-J
• XLogP: 8.34
• TPSA: 26.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.44
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?

The IUPAC name of N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide (CID 134912324) is N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide.

What is the SMILES notation for N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?

The canonical SMILES for N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide is CCN(CC)P(N(CC)CC)N(CC)CC.CSc1n[n+](-c2ccccc2)ps1.Cl[Al-](Cl)(Cl)Cl.

What is the InChIKey of N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?

The InChIKey is ZSLHIQMVGJFOSJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C12H30N3P.C8H8N2PS2.Al.4ClH/c1-7-13(8-2)16(14(9-3)10-4)15(11-5)12-6;1-12-8-9-10(11-13-8)7-5-3-2-4-6-7;;;;;/h7-12H2,1-6H3;2-6H,1H3;;4*1H/q;+1;+3;;;;/p-4.

What are the key properties of N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide?

N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide has a molecular weight of 643.44 g/mol, XLogP of 8.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[bis(diethylamino)phosphanyl]-N-ethylethanamine;5-methylsulfanyl-3-phenyl-1,3,4,2-thiadiazaphosphol-3-ium;tetrachloroalumanuide is sourced from PubChem (CID 134912324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).