azidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate

C23H47F2N15O8 — CID 159341052

IUPACazidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate
SMILESCC(C)(C)OC(=O)NCCOCCN=[N+]=[N-].CC(C)(C)OC(=O)NCN=[N+]=[N-].CCN=[N+]=[N-].O=C([O-])C(F)F.[N-]=[N+]=NCCOCC[NH3+]
InChIInChI=1S/C9H18N4O3.C6H12N4O2.C4H10N4O.C2H2F2O2.C2H5N3/c1-9(2,3)16-8(14)11-4-6-15-7-5-12-13-10;1-6(2,3)12-5(11)8-4-9-10-7;5-1-3-9-4-2-7-8-6;3-1(4)2(5)6;1-2-4-5-3/h4-7H2,1-3H3,(H,11,14);4H2,1-3H3,(H,8,11);1-5H2;1H,(H,5,6);2H2,1H3
InChIKeyLGDKEAAFCTZANX-UHFFFAOYSA-N
MW699.72 g/mol
LogP3.49
Rot. Bonds15

About azidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate

azidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate (PubChem CID 159341052) has the molecular formula C23H47F2N15O8 and a molecular weight of 699.72 g/mol. Its IUPAC name is azidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate.

Molecular Properties

Compound Nameazidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate
PubChem CID159341052
Molecular FormulaC23H47F2N15O8
Molecular Weight699.72 g/mol
Exact Mass699.37
IUPAC Nameazidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate
SMILESCC(C)(C)OC(=O)NCCOCCN=[N+]=[N-].CC(C)(C)OC(=O)NCN=[N+]=[N-].CCN=[N+]=[N-].O=C([O-])C(F)F.[N-]=[N+]=NCCOCC[NH3+]
InChIInChI=1S/C9H18N4O3.C6H12N4O2.C4H10N4O.C2H2F2O2.C2H5N3/c1-9(2,3)16-8(14)11-4-6-15-7-5-12-13-10;1-6(2,3)12-5(11)8-4-9-10-7;5-1-3-9-4-2-7-8-6;3-1(4)2(5)6;1-2-4-5-3/h4-7H2,1-3H3,(H,11,14);4H2,1-3H3,(H,8,11);1-5H2;1H,(H,5,6);2H2,1H3
InChIKeyLGDKEAAFCTZANX-UHFFFAOYSA-N
XLogP3.49
TPSA357.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.72
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1,5-bis[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxopentan-3-yl]carbamate
CID 155257760
tert-butyl N-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 164702959
tert-butyl N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
CID 134827749
tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]carbamate
CID 91809469
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate
CID 161302032
tert-butyl N-[2-(2-azidoethylamino)ethyl]carbamate
CID 152561182
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
tert-butyl N-[8-[2-(2-azidoethoxy)ethoxy]-1-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-1,5-dioxooctan-3-yl]carbamate
CID 165055007
tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312669
ethyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]carbamate
CID 86718998
tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate
CID 157037033

Frequently Asked Questions

What is the IUPAC name of azidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate?
The IUPAC name of azidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate (CID 159341052) is azidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate.
What is the SMILES notation for azidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate?
The canonical SMILES for azidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate is CC(C)(C)OC(=O)NCCOCCN=[N+]=[N-].CC(C)(C)OC(=O)NCN=[N+]=[N-].CCN=[N+]=[N-].O=C([O-])C(F)F.[N-]=[N+]=NCCOCC[NH3+].
What is the InChIKey of azidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate?
The InChIKey is LGDKEAAFCTZANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O3.C6H12N4O2.C4H10N4O.C2H2F2O2.C2H5N3/c1-9(2,3)16-8(14)11-4-6-15-7-5-12-13-10;1-6(2,3)12-5(11)8-4-9-10-7;5-1-3-9-4-2-7-8-6;3-1(4)2(5)6;1-2-4-5-3/h4-7H2,1-3H3,(H,11,14);4H2,1-3H3,(H,8,11);1-5H2;1H,(H,5,6);2H2,1H3.
What are the key properties of azidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate?
azidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate has a molecular weight of 699.72 g/mol, XLogP of 3.49, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azidoethane;2-(2-azidoethoxy)ethylazanium;tert-butyl N-[2-(2-azidoethoxy)ethyl]carbamate;tert-butyl N-(azidomethyl)carbamate;2,2-difluoroacetate is sourced from PubChem (CID 159341052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).