1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol

C18H36N2O4 — CID 141386266

IUPAC1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol
SMILESOC1(O)CCCCCCN2CCCCCN(CCCCC2)C1(O)O
InChIInChI=1S/C18H36N2O4/c21-17(22)11-5-1-2-6-12-19-13-7-3-9-15-20(18(17,23)24)16-10-4-8-14-19/h21-24H,1-16H2
InChIKeyPNPACJUDSBJWFC-UHFFFAOYSA-N
MW344.50 g/mol
LogP1.23
Rot. Bonds

About 1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol

1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol (PubChem CID 141386266) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol.

Molecular Properties

Compound Name1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol
PubChem CID141386266
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Name1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol
SMILESOC1(O)CCCCCCN2CCCCCN(CCCCC2)C1(O)O
InChIInChI=1S/C18H36N2O4/c21-17(22)11-5-1-2-6-12-19-13-7-3-9-15-20(18(17,23)24)16-10-4-8-14-19/h21-24H,1-16H2
InChIKeyPNPACJUDSBJWFC-UHFFFAOYSA-N
XLogP1.23
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol?
The IUPAC name of 1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol (CID 141386266) is 1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol.
What is the SMILES notation for 1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol?
The canonical SMILES for 1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol is OC1(O)CCCCCCN2CCCCCN(CCCCC2)C1(O)O.
What is the InChIKey of 1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol?
The InChIKey is PNPACJUDSBJWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4/c21-17(22)11-5-1-2-6-12-19-13-7-3-9-15-20(18(17,23)24)16-10-4-8-14-19/h21-24H,1-16H2.
What are the key properties of 1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol?
1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol has a molecular weight of 344.50 g/mol, XLogP of 1.23, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-diazabicyclo[8.5.5]icosane-2,2,3,3-tetrol is sourced from PubChem (CID 141386266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).