ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate

C24H53N4O8P — CID 155701015

About ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate

ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate (PubChem CID 155701015) has the molecular formula C24H53N4O8P and a molecular weight of 556.68 g/mol. Its IUPAC name is ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate
• PubChem CID: 155701015
• Molecular Formula: C24H53N4O8P
• Molecular Weight: 556.68 g/mol
• Exact Mass: 556.36
• IUPAC Name: ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate
• SMILES: CC.CC.CC1CN(C)C[C@@H](COP(=O)(N(C)C)N2CCN(C(=O)OCCOCCOCCO)CC2)O1
• InChI: InChI=1S/C20H41N4O8P.2C2H6/c1-18-15-22(4)16-19(32-18)17-31-33(27,21(2)3)24-7-5-23(6-8-24)20(26)30-14-13-29-12-11-28-10-9-25;2*1-2/h18-19,25H,5-17H2,1-4H3;2*1-2H3/t18?,19-,33?;;/m0../s1
• InChIKey: DTCHCILJIIROGI-GMABQHEMSA-N
• XLogP: 2.22
• TPSA: 113.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.68
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate?

The IUPAC name of ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate (CID 155701015) is ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate.

What is the SMILES notation for ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate?

The canonical SMILES for ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate is CC.CC.CC1CN(C)C[C@@H](COP(=O)(N(C)C)N2CCN(C(=O)OCCOCCOCCO)CC2)O1.

What is the InChIKey of ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate?

The InChIKey is DTCHCILJIIROGI-GMABQHEMSA-N. The full InChI is InChI=1S/C20H41N4O8P.2C2H6/c1-18-15-22(4)16-19(32-18)17-31-33(27,21(2)3)24-7-5-23(6-8-24)20(26)30-14-13-29-12-11-28-10-9-25;2*1-2/h18-19,25H,5-17H2,1-4H3;2*1-2H3/t18?,19-,33?;;/m0../s1.

What are the key properties of ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate?

ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate has a molecular weight of 556.68 g/mol, XLogP of 2.22, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate is sourced from PubChem (CID 155701015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).