diiminoazanium;3-methylheptan-4-one

C8H18N3O+ — CID 175383752

IUPACdiiminoazanium;3-methylheptan-4-one
SMILESCCCC(=O)C(C)CC.N=[N+]=N
InChIInChI=1S/C8H16O.H2N3/c1-4-6-8(9)7(3)5-2;1-3-2/h7H,4-6H2,1-3H3;1-2H/q;+1
InChIKeyIWYCISRBFNMSCD-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.52
Rot. Bonds4

About diiminoazanium;3-methylheptan-4-one

diiminoazanium;3-methylheptan-4-one (PubChem CID 175383752) has the molecular formula C8H18N3O+ and a molecular weight of 172.25 g/mol. Its IUPAC name is diiminoazanium;3-methylheptan-4-one.

Molecular Properties

Compound Namediiminoazanium;3-methylheptan-4-one
PubChem CID175383752
Molecular FormulaC8H18N3O+
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Namediiminoazanium;3-methylheptan-4-one
SMILESCCCC(=O)C(C)CC.N=[N+]=N
InChIInChI=1S/C8H16O.H2N3/c1-4-6-8(9)7(3)5-2;1-3-2/h7H,4-6H2,1-3H3;1-2H/q;+1
InChIKeyIWYCISRBFNMSCD-UHFFFAOYSA-N
XLogP2.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-2-methylhexan-3-one
CID 116564408
5-methyl-4-oxoheptanoic acid
CID 21365481
3-methyl-4-oxoheptanoic acid
CID 19914762
3,7,7-trimethyloctan-4-one
CID 63717585
3-methyl-4-oxoheptanamide
CID 57153231
2,19-dimethylhenicosane-3,18-dione
CID 138498522
3-methyloctane-4,5-dione
CID 18177714
N,N,5-trimethyl-4-oxoheptanamide
CID 88975124
8-methyl-7-oxodecanoic acid
CID 121216549
(4-methyl-3-oxohexyl) 2-methylbutanoate
CID 58175067
9-methylundecane-2,8-dione
CID 178033213
1-(diethylamino)-4-methylhexan-3-one
CID 79446320

Frequently Asked Questions

What is the IUPAC name of diiminoazanium;3-methylheptan-4-one?
The IUPAC name of diiminoazanium;3-methylheptan-4-one (CID 175383752) is diiminoazanium;3-methylheptan-4-one.
What is the SMILES notation for diiminoazanium;3-methylheptan-4-one?
The canonical SMILES for diiminoazanium;3-methylheptan-4-one is CCCC(=O)C(C)CC.N=[N+]=N.
What is the InChIKey of diiminoazanium;3-methylheptan-4-one?
The InChIKey is IWYCISRBFNMSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.H2N3/c1-4-6-8(9)7(3)5-2;1-3-2/h7H,4-6H2,1-3H3;1-2H/q;+1.
What are the key properties of diiminoazanium;3-methylheptan-4-one?
diiminoazanium;3-methylheptan-4-one has a molecular weight of 172.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diiminoazanium;3-methylheptan-4-one is sourced from PubChem (CID 175383752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).