3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane

C11H22N10O8 — CID 87575622

IUPAC3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane
SMILESO=[N+]([O-])N1CCCN([N+](=O)[O-])CN(CN2CN([N+](=O)[O-])CCCN([N+](=O)[O-])C2)C1
InChIInChI=1S/C11H22N10O8/c22-18(23)14-3-1-4-15(19(24)25)9-12(8-14)7-13-10-16(20(26)27)5-2-6-17(11-13)21(28)29/h1-11H2
InChIKeyDMAHOWPBDBOILQ-UHFFFAOYSA-N
MW422.36 g/mol
LogP-1.84
Rot. Bonds6

About 3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane

3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane (PubChem CID 87575622) has the molecular formula C11H22N10O8 and a molecular weight of 422.36 g/mol. Its IUPAC name is 3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane.

Molecular Properties

Compound Name3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane
PubChem CID87575622
Molecular FormulaC11H22N10O8
Molecular Weight422.36 g/mol
Exact Mass422.16
IUPAC Name3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane
SMILESO=[N+]([O-])N1CCCN([N+](=O)[O-])CN(CN2CN([N+](=O)[O-])CCCN([N+](=O)[O-])C2)C1
InChIInChI=1S/C11H22N10O8/c22-18(23)14-3-1-4-15(19(24)25)9-12(8-14)7-13-10-16(20(26)27)5-2-6-17(11-13)21(28)29/h1-11H2
InChIKeyDMAHOWPBDBOILQ-UHFFFAOYSA-N
XLogP-1.84
TPSA192.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 5-1.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane?
The IUPAC name of 3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane (CID 87575622) is 3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane.
What is the SMILES notation for 3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane?
The canonical SMILES for 3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane is O=[N+]([O-])N1CCCN([N+](=O)[O-])CN(CN2CN([N+](=O)[O-])CCCN([N+](=O)[O-])C2)C1.
What is the InChIKey of 3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane?
The InChIKey is DMAHOWPBDBOILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N10O8/c22-18(23)14-3-1-4-15(19(24)25)9-12(8-14)7-13-10-16(20(26)27)5-2-6-17(11-13)21(28)29/h1-11H2.
What are the key properties of 3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane?
3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane has a molecular weight of 422.36 g/mol, XLogP of -1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,5-dinitro-1,3,5-triazocan-3-yl)methyl]-1,5-dinitro-1,3,5-triazocane is sourced from PubChem (CID 87575622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).