azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate

C45H116N3O4P — CID 177193830

IUPACazane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate
SMILESC.C.CCCCCCCCCCCCCCCCC.CCCCCCCCOC(C)CCCCCCCN(CC)CCCCCCCO.N.N.O.O.P.[H][H].[H][H]
InChIInChI=1S/C26H55NO2.C17H36.2CH4.2H3N.2H2O.H3P.2H2/c1-4-6-7-8-15-20-25-29-26(3)21-16-11-9-12-17-22-27(5-2)23-18-13-10-14-19-24-28;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;;;;;;;;/h26,28H,4-25H2,1-3H3;3-17H2,1-2H3;2*1H4;2*1H3;2*1H2;1H3;2*1H
InChIKeyWDKHMXPXDZOHOF-UHFFFAOYSA-N
MW794.41 g/mol
LogP14.73
Rot. Bonds38

About azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate

azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate (PubChem CID 177193830) has the molecular formula C45H116N3O4P and a molecular weight of 794.41 g/mol. Its IUPAC name is azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate.

Molecular Properties

Compound Nameazane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate
PubChem CID177193830
Molecular FormulaC45H116N3O4P
Molecular Weight794.41 g/mol
Exact Mass793.87
IUPAC Nameazane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate
SMILESC.C.CCCCCCCCCCCCCCCCC.CCCCCCCCOC(C)CCCCCCCN(CC)CCCCCCCO.N.N.O.O.P.[H][H].[H][H]
InChIInChI=1S/C26H55NO2.C17H36.2CH4.2H3N.2H2O.H3P.2H2/c1-4-6-7-8-15-20-25-29-26(3)21-16-11-9-12-17-22-27(5-2)23-18-13-10-14-19-24-28;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;;;;;;;;/h26,28H,4-25H2,1-3H3;3-17H2,1-2H3;2*1H4;2*1H3;2*1H2;1H3;2*1H
InChIKeyWDKHMXPXDZOHOF-UHFFFAOYSA-N
XLogP14.73
TPSA165.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.41
LogP ≤ 514.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate with MolForge

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Related Compounds

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CID 86220707
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CID 88815684
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CID 174433069
1-hexan-2-yloxydecane
CID 57029724
3-[ethyl(hexadecyl)amino]propan-1-ol
CID 138077517
decan-1-ol;N-(4-decoxybutyl)-N-ethylheptan-1-amine;N-ethyl-N-pentylheptan-1-amine;heptadecane;1-hydroperoxyoctane;nonane;propane;hexahydrate
CID 168894532
2-butyl-1-[6-[6-(2-butyl-1-hydroxyoctoxy)hexyl-(2-hydroxyethyl)amino]hexoxy]octan-1-ol
CID 169121763
5-(5-methoxyhexoxy)hexan-1-ol
CID 165144322
methane;2-octadecoxypropan-1-ol
CID 178185801
2-(1-octan-2-yloxypropan-2-yloxy)ethanol
CID 20688305
2-(2-dodecan-2-yloxyethoxy)ethanol
CID 71420952

Frequently Asked Questions

What is the IUPAC name of azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate?
The IUPAC name of azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate (CID 177193830) is azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate.
What is the SMILES notation for azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate?
The canonical SMILES for azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate is C.C.CCCCCCCCCCCCCCCCC.CCCCCCCCOC(C)CCCCCCCN(CC)CCCCCCCO.N.N.O.O.P.[H][H].[H][H].
What is the InChIKey of azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate?
The InChIKey is WDKHMXPXDZOHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55NO2.C17H36.2CH4.2H3N.2H2O.H3P.2H2/c1-4-6-7-8-15-20-25-29-26(3)21-16-11-9-12-17-22-27(5-2)23-18-13-10-14-19-24-28;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;;;;;;;;/h26,28H,4-25H2,1-3H3;3-17H2,1-2H3;2*1H4;2*1H3;2*1H2;1H3;2*1H.
What are the key properties of azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate?
azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate has a molecular weight of 794.41 g/mol, XLogP of 14.73, 38 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;7-[ethyl(8-octoxynonyl)amino]heptan-1-ol;heptadecane;methane;molecular hydrogen;phosphane;dihydrate is sourced from PubChem (CID 177193830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).