azane;ethane-1,2-diol;1-nonoxynonane;phenol

C26H53NO4 — CID 70556399

IUPACazane;ethane-1,2-diol;1-nonoxynonane;phenol
SMILESCCCCCCCCCOCCCCCCCCC.N.OCCO.Oc1ccccc1
InChIInChI=1S/C18H38O.C6H6O.C2H6O2.H3N/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;7-6-4-2-1-3-5-6;3-1-2-4;/h3-18H2,1-2H3;1-5,7H;3-4H,1-2H2;1H3
InChIKeyVAQYWGDMZXYABV-UHFFFAOYSA-N
MW443.71 g/mol
LogP7.03
Rot. Bonds17

About azane;ethane-1,2-diol;1-nonoxynonane;phenol

azane;ethane-1,2-diol;1-nonoxynonane;phenol (PubChem CID 70556399) has the molecular formula C26H53NO4 and a molecular weight of 443.71 g/mol. Its IUPAC name is azane;ethane-1,2-diol;1-nonoxynonane;phenol.

Molecular Properties

Compound Nameazane;ethane-1,2-diol;1-nonoxynonane;phenol
PubChem CID70556399
Molecular FormulaC26H53NO4
Molecular Weight443.71 g/mol
Exact Mass443.40
IUPAC Nameazane;ethane-1,2-diol;1-nonoxynonane;phenol
SMILESCCCCCCCCCOCCCCCCCCC.N.OCCO.Oc1ccccc1
InChIInChI=1S/C18H38O.C6H6O.C2H6O2.H3N/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;7-6-4-2-1-3-5-6;3-1-2-4;/h3-18H2,1-2H3;1-5,7H;3-4H,1-2H2;1H3
InChIKeyVAQYWGDMZXYABV-UHFFFAOYSA-N
XLogP7.03
TPSA104.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.71
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;ethane-1,2-diol;1-nonoxynonane;phenol?
The IUPAC name of azane;ethane-1,2-diol;1-nonoxynonane;phenol (CID 70556399) is azane;ethane-1,2-diol;1-nonoxynonane;phenol.
What is the SMILES notation for azane;ethane-1,2-diol;1-nonoxynonane;phenol?
The canonical SMILES for azane;ethane-1,2-diol;1-nonoxynonane;phenol is CCCCCCCCCOCCCCCCCCC.N.OCCO.Oc1ccccc1.
What is the InChIKey of azane;ethane-1,2-diol;1-nonoxynonane;phenol?
The InChIKey is VAQYWGDMZXYABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C6H6O.C2H6O2.H3N/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;7-6-4-2-1-3-5-6;3-1-2-4;/h3-18H2,1-2H3;1-5,7H;3-4H,1-2H2;1H3.
What are the key properties of azane;ethane-1,2-diol;1-nonoxynonane;phenol?
azane;ethane-1,2-diol;1-nonoxynonane;phenol has a molecular weight of 443.71 g/mol, XLogP of 7.03, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethane-1,2-diol;1-nonoxynonane;phenol is sourced from PubChem (CID 70556399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).