1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane

C14H30N8O4 — CID 6395061

IUPAC1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane
SMILESO=[N+]([O-])C12CNCCNCC([N+](=O)[O-])(CNCCNC1)CNCCNC2
InChIInChI=1S/C14H30N8O4/c23-21(24)13-7-15-1-2-16-8-14(22(25)26,11-19-5-3-17-9-13)12-20-6-4-18-10-13/h15-20H,1-12H2
InChIKeyUBBAQMVTJTUDEU-UHFFFAOYSA-N
MW374.45 g/mol
LogP-3.42
Rot. Bonds2

About 1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane

1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane (PubChem CID 6395061) has the molecular formula C14H30N8O4 and a molecular weight of 374.45 g/mol. Its IUPAC name is 1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane.

Molecular Properties

Compound Name1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane
PubChem CID6395061
Molecular FormulaC14H30N8O4
Molecular Weight374.45 g/mol
Exact Mass374.24
IUPAC Name1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane
SMILESO=[N+]([O-])C12CNCCNCC([N+](=O)[O-])(CNCCNC1)CNCCNC2
InChIInChI=1S/C14H30N8O4/c23-21(24)13-7-15-1-2-16-8-14(22(25)26,11-19-5-3-17-9-13)12-20-6-4-18-10-13/h15-20H,1-12H2
InChIKeyUBBAQMVTJTUDEU-UHFFFAOYSA-N
XLogP-3.42
TPSA158.46 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 5-3.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane?
The IUPAC name of 1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane (CID 6395061) is 1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane.
What is the SMILES notation for 1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane?
The canonical SMILES for 1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane is O=[N+]([O-])C12CNCCNCC([N+](=O)[O-])(CNCCNC1)CNCCNC2.
What is the InChIKey of 1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane?
The InChIKey is UBBAQMVTJTUDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N8O4/c23-21(24)13-7-15-1-2-16-8-14(22(25)26,11-19-5-3-17-9-13)12-20-6-4-18-10-13/h15-20H,1-12H2.
What are the key properties of 1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane?
1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane has a molecular weight of 374.45 g/mol, XLogP of -3.42, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dinitro-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosane is sourced from PubChem (CID 6395061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).