1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide

C10H24Br3N3 — CID 22495462

IUPAC1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide
SMILESBr.Br.Br.C1CCN2CCNCCNCC2C1
InChIInChI=1S/C10H21N3.3BrH/c1-2-7-13-8-6-11-4-5-12-9-10(13)3-1;;;/h10-12H,1-9H2;3*1H
InChIKeyHLRORSZQOLTGDZ-UHFFFAOYSA-N
MW426.04 g/mol
LogP1.77
Rot. Bonds

About 1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide

1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide (PubChem CID 22495462) has the molecular formula C10H24Br3N3 and a molecular weight of 426.04 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide.

Molecular Properties

Compound Name1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide
PubChem CID22495462
Molecular FormulaC10H24Br3N3
Molecular Weight426.04 g/mol
Exact Mass422.95
IUPAC Name1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide
SMILESBr.Br.Br.C1CCN2CCNCCNCC2C1
InChIInChI=1S/C10H21N3.3BrH/c1-2-7-13-8-6-11-4-5-12-9-10(13)3-1;;;/h10-12H,1-9H2;3*1H
InChIKeyHLRORSZQOLTGDZ-UHFFFAOYSA-N
XLogP1.77
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.04
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide?
The IUPAC name of 1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide (CID 22495462) is 1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide.
What is the SMILES notation for 1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide?
The canonical SMILES for 1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide is Br.Br.Br.C1CCN2CCNCCNCC2C1.
What is the InChIKey of 1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide?
The InChIKey is HLRORSZQOLTGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3.3BrH/c1-2-7-13-8-6-11-4-5-12-9-10(13)3-1;;;/h10-12H,1-9H2;3*1H.
What are the key properties of 1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide?
1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide has a molecular weight of 426.04 g/mol, XLogP of 1.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,9,10,11,12,12a-dodecahydropyrido[1,2-a][1,4,7]triazonine;trihydrobromide is sourced from PubChem (CID 22495462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).