O-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine

C21H47N2O3PS2 — CID 59693352

IUPACO-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine
SMILESCCCCCCCSSCCCCCCOP(OCCON)N(C(C)C)C(C)C
InChIInChI=1S/C21H47N2O3PS2/c1-6-7-8-10-13-18-28-29-19-14-11-9-12-15-25-27(26-17-16-24-22)23(20(2)3)21(4)5/h20-21H,6-19,22H2,1-5H3
InChIKeyJTEBIATVMFUWRJ-UHFFFAOYSA-N
MW470.73 g/mol
LogP7.17
Rot. Bonds22

About O-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine

O-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine (PubChem CID 59693352) has the molecular formula C21H47N2O3PS2 and a molecular weight of 470.73 g/mol. Its IUPAC name is O-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine.

Molecular Properties

Compound NameO-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine
PubChem CID59693352
Molecular FormulaC21H47N2O3PS2
Molecular Weight470.73 g/mol
Exact Mass470.28
IUPAC NameO-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine
SMILESCCCCCCCSSCCCCCCOP(OCCON)N(C(C)C)C(C)C
InChIInChI=1S/C21H47N2O3PS2/c1-6-7-8-10-13-18-28-29-19-14-11-9-12-15-25-27(26-17-16-24-22)23(20(2)3)21(4)5/h20-21H,6-19,22H2,1-5H3
InChIKeyJTEBIATVMFUWRJ-UHFFFAOYSA-N
XLogP7.17
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.73
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[hexoxy(methoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 59518293
N-dichlorophosphanyl-N-propan-2-ylpropan-2-amine;N-dihexoxyphosphanyl-N-propan-2-ylpropan-2-amine;hexan-1-ol;N-propan-2-ylpropan-2-amine
CID 160670872
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
O-nonadecylhydroxylamine
CID 59050271
O-nonylhydroxylamine
CID 5118359
O-octacosylhydroxylamine
CID 151286755
O-hexylhydroxylamine;hydrobromide
CID 174943876
O-decylhydroxylamine;hydrazine
CID 158088007
hexoxy-bis(hexylsulfanyl)phosphane
CID 87318864
diheptoxy(heptylsulfanyl)phosphane
CID 54315331
3-[2,2-dioctadecylicosoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 102131459
N-dibutoxyphosphanyl-N-ethylpropan-2-amine
CID 89224647

Frequently Asked Questions

What is the IUPAC name of O-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine?
The IUPAC name of O-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine (CID 59693352) is O-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine.
What is the SMILES notation for O-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine?
The canonical SMILES for O-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine is CCCCCCCSSCCCCCCOP(OCCON)N(C(C)C)C(C)C.
What is the InChIKey of O-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine?
The InChIKey is JTEBIATVMFUWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47N2O3PS2/c1-6-7-8-10-13-18-28-29-19-14-11-9-12-15-25-27(26-17-16-24-22)23(20(2)3)21(4)5/h20-21H,6-19,22H2,1-5H3.
What are the key properties of O-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine?
O-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine has a molecular weight of 470.73 g/mol, XLogP of 7.17, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[[di(propan-2-yl)amino]-[6-(heptyldisulfanyl)hexoxy]phosphanyl]oxyethyl]hydroxylamine is sourced from PubChem (CID 59693352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).