diiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol

C5H11Br3N3O+ — CID 174625907

IUPACdiiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol
SMILESCC(C)(CBr)C(O)(Br)Br.N=[N+]=N
InChIInChI=1S/C5H9Br3O.H2N3/c1-4(2,3-6)5(7,8)9;1-3-2/h9H,3H2,1-2H3;1-2H/q;+1
InChIKeyKQRGGEGMINSGAU-UHFFFAOYSA-N
MW368.88 g/mol
LogP2.96
Rot. Bonds2

About diiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol

diiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol (PubChem CID 174625907) has the molecular formula C5H11Br3N3O+ and a molecular weight of 368.88 g/mol. Its IUPAC name is diiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Namediiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol
PubChem CID174625907
Molecular FormulaC5H11Br3N3O+
Molecular Weight368.88 g/mol
Exact Mass365.84
IUPAC Namediiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol
SMILESCC(C)(CBr)C(O)(Br)Br.N=[N+]=N
InChIInChI=1S/C5H9Br3O.H2N3/c1-4(2,3-6)5(7,8)9;1-3-2/h9H,3H2,1-2H3;1-2H/q;+1
InChIKeyKQRGGEGMINSGAU-UHFFFAOYSA-N
XLogP2.96
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.88
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol?
The IUPAC name of diiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol (CID 174625907) is diiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol.
What is the SMILES notation for diiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol?
The canonical SMILES for diiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol is CC(C)(CBr)C(O)(Br)Br.N=[N+]=N.
What is the InChIKey of diiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol?
The InChIKey is KQRGGEGMINSGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Br3O.H2N3/c1-4(2,3-6)5(7,8)9;1-3-2/h9H,3H2,1-2H3;1-2H/q;+1.
What are the key properties of diiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol?
diiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol has a molecular weight of 368.88 g/mol, XLogP of 2.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diiminoazanium;1,1,3-tribromo-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 174625907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).