azane;octakis(butane-1,4-diol)

C32H308N76O16 — CID 173377605

IUPACazane;octakis(butane-1,4-diol)
SMILESN.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.OCCCCO.OCCCCO.OCCCCO.OCCCCO.OCCCCO.OCCCCO.OCCCCO.OCCCCO
InChIInChI=1S/8C4H10O2.76H3N/c8*5-3-1-2-4-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8*5-6H,1-4H2;76*1H3
InChIKeyVDPRMZBJOXUBHW-UHFFFAOYSA-N
MW2015.33 g/mol
LogP10.32
Rot. Bonds24

About azane;octakis(butane-1,4-diol)

azane;octakis(butane-1,4-diol) (PubChem CID 173377605) has the molecular formula C32H308N76O16 and a molecular weight of 2015.33 g/mol. Its IUPAC name is azane;octakis(butane-1,4-diol).

Molecular Properties

Compound Nameazane;octakis(butane-1,4-diol)
PubChem CID173377605
Molecular FormulaC32H308N76O16
Molecular Weight2015.33 g/mol
Exact Mass2014.56
IUPAC Nameazane;octakis(butane-1,4-diol)
SMILESN.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.OCCCCO.OCCCCO.OCCCCO.OCCCCO.OCCCCO.OCCCCO.OCCCCO.OCCCCO
InChIInChI=1S/8C4H10O2.76H3N/c8*5-3-1-2-4-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8*5-6H,1-4H2;76*1H3
InChIKeyVDPRMZBJOXUBHW-UHFFFAOYSA-N
XLogP10.32
TPSA2983.68 Ų
H-Bond Donors92
H-Bond Acceptors92
Rotatable Bonds24
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002015.33
LogP ≤ 510.32
H-Bond Donors ≤ 592
H-Bond Acceptors ≤ 1092

Computed Properties (RDKit)

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

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Related Compounds

hexane-1,6-diol;octane-1,8-diol
CID 21202869
pentadecane-1,15-diol
CID 518994
CID 157146691
CID 157146691
butane-1,4-diol;zinc
CID 170696072
trioctacontane-1,83-diol
CID 87526146
heptane-1,7-diol;nonane-1,9-diol
CID 174499055
tricosane-1,23-diol
CID 25144332
dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508
tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
CID 159258975
CID 158555375
CID 158555375
hexane-1,6-diol;hydroiodide
CID 175146639
methanediol;pentane-1,5-diol
CID 90027781

Frequently Asked Questions

What is the IUPAC name of azane;octakis(butane-1,4-diol)?
The IUPAC name of azane;octakis(butane-1,4-diol) (CID 173377605) is azane;octakis(butane-1,4-diol).
What is the SMILES notation for azane;octakis(butane-1,4-diol)?
The canonical SMILES for azane;octakis(butane-1,4-diol) is N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.N.OCCCCO.OCCCCO.OCCCCO.OCCCCO.OCCCCO.OCCCCO.OCCCCO.OCCCCO.
What is the InChIKey of azane;octakis(butane-1,4-diol)?
The InChIKey is VDPRMZBJOXUBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/8C4H10O2.76H3N/c8*5-3-1-2-4-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h8*5-6H,1-4H2;76*1H3.
What are the key properties of azane;octakis(butane-1,4-diol)?
azane;octakis(butane-1,4-diol) has a molecular weight of 2015.33 g/mol, XLogP of 10.32, 24 rotatable bonds, 92 hydrogen bond donors, and 92 hydrogen bond acceptors.
Where does this data come from?
All data for azane;octakis(butane-1,4-diol) is sourced from PubChem (CID 173377605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).