2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol

C37H79N2O4P — CID 166006071

IUPAC2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol
SMILESCCCCCCCCC(CCCCCC)COP(=O)(NCCN(C)CCO)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C37H79N2O4P/c1-6-10-14-18-20-24-28-36(26-22-16-12-8-3)34-42-44(41,38-30-31-39(5)32-33-40)43-35-37(27-23-17-13-9-4)29-25-21-19-15-11-7-2/h36-37,40H,6-35H2,1-5H3,(H,38,41)
InChIKeyWISHTRFGSNFDTC-UHFFFAOYSA-N
MW647.02 g/mol
LogP11.32
Rot. Bonds36

About 2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol

2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol (PubChem CID 166006071) has the molecular formula C37H79N2O4P and a molecular weight of 647.02 g/mol. Its IUPAC name is 2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol
PubChem CID166006071
Molecular FormulaC37H79N2O4P
Molecular Weight647.02 g/mol
Exact Mass646.58
IUPAC Name2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol
SMILESCCCCCCCCC(CCCCCC)COP(=O)(NCCN(C)CCO)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C37H79N2O4P/c1-6-10-14-18-20-24-28-36(26-22-16-12-8-3)34-42-44(41,38-30-31-39(5)32-33-40)43-35-37(27-23-17-13-9-4)29-25-21-19-15-11-7-2/h36-37,40H,6-35H2,1-5H3,(H,38,41)
InChIKeyWISHTRFGSNFDTC-UHFFFAOYSA-N
XLogP11.32
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.02
LogP ≤ 511.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine
CID 166006052
N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine
CID 166006098
bis(2-hexyldecyl) 7-[[2-hydroxyethyl(methyl)amino]methyl]tridecanedioate
CID 164773659
3-[1-[[2-(dimethylamino)ethylamino]-[9-(3-hydroxypropylsulfanyl)octadecoxy]phosphoryl]oxyoctadecan-9-ylsulfanyl]propan-1-ol
CID 126737830
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
2-ethylhexyl dihydrogen phosphate;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 139033189
2-butyloctyl formate;2-butyloctyl 10-[3-[2-hydroxyethyl(methyl)amino]propylamino]nonadecanoate
CID 171658683
N-didecoxyphosphoryl-N',N'-dimethylpropane-1,3-diamine
CID 169075508
8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane
CID 11072206
N-(2-decyltetradecyl)-3-[3-[2-[2-hydroxyethyl(methyl)amino]ethylamino]propylamino]propanamide
CID 175589087
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-[methyl-[(Z)-2-[(Z)-octadec-9-enyl]icos-11-enyl]amino]ethanol
CID 141469823

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol?
The IUPAC name of 2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol (CID 166006071) is 2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol.
What is the SMILES notation for 2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol?
The canonical SMILES for 2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol is CCCCCCCCC(CCCCCC)COP(=O)(NCCN(C)CCO)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol?
The InChIKey is WISHTRFGSNFDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H79N2O4P/c1-6-10-14-18-20-24-28-36(26-22-16-12-8-3)34-42-44(41,38-30-31-39(5)32-33-40)43-35-37(27-23-17-13-9-4)29-25-21-19-15-11-7-2/h36-37,40H,6-35H2,1-5H3,(H,38,41).
What are the key properties of 2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol?
2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol has a molecular weight of 647.02 g/mol, XLogP of 11.32, 36 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-hexyldecoxy)phosphorylamino]ethyl-methylamino]ethanol is sourced from PubChem (CID 166006071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).