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

C24H53N4O8P — CID 155701015

IUPACethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate
SMILESCC.CC.CC1CN(C)C[C@@H](COP(=O)(N(C)C)N2CCN(C(=O)OCCOCCOCCO)CC2)O1
InChIInChI=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
InChIKeyDTCHCILJIIROGI-GMABQHEMSA-N
MW556.68 g/mol
LogP2.22
Rot. Bonds13

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 Nameethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate
PubChem CID155701015
Molecular FormulaC24H53N4O8P
Molecular Weight556.68 g/mol
Exact Mass556.36
IUPAC Nameethane;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[dimethylamino-[[(2S)-4,6-dimethylmorpholin-2-yl]methoxy]phosphoryl]piperazine-1-carboxylate
SMILESCC.CC.CC1CN(C)C[C@@H](COP(=O)(N(C)C)N2CCN(C(=O)OCCOCCOCCO)CC2)O1
InChIInChI=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
InChIKeyDTCHCILJIIROGI-GMABQHEMSA-N
XLogP2.22
TPSA113.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.68
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).