diiminoazanium;hexanoic acid

C6H14N3O2+ — CID 175307677

IUPACdiiminoazanium;hexanoic acid
SMILESCCCCCC(=O)O.N=[N+]=N
InChIInChI=1S/C6H12O2.H2N3/c1-2-3-4-5-6(7)8;1-3-2/h2-5H2,1H3,(H,7,8);1-2H/q;+1
InChIKeyVSORTZJWSQQWKB-UHFFFAOYSA-N
MW160.20 g/mol
LogP1.77
Rot. Bonds4

About diiminoazanium;hexanoic acid

diiminoazanium;hexanoic acid (PubChem CID 175307677) has the molecular formula C6H14N3O2+ and a molecular weight of 160.20 g/mol. Its IUPAC name is diiminoazanium;hexanoic acid.

Molecular Properties

Compound Namediiminoazanium;hexanoic acid
PubChem CID175307677
Molecular FormulaC6H14N3O2+
Molecular Weight160.20 g/mol
Exact Mass160.11
IUPAC Namediiminoazanium;hexanoic acid
SMILESCCCCCC(=O)O.N=[N+]=N
InChIInChI=1S/C6H12O2.H2N3/c1-2-3-4-5-6(7)8;1-3-2/h2-5H2,1H3,(H,7,8);1-2H/q;+1
InChIKeyVSORTZJWSQQWKB-UHFFFAOYSA-N
XLogP1.77
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;hexanoic acid;iron
CID 174605607
dodecanoic acid;nitroxyl
CID 175410517
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
henicosane;tricosanoic acid
CID 175935357

Frequently Asked Questions

What is the IUPAC name of diiminoazanium;hexanoic acid?
The IUPAC name of diiminoazanium;hexanoic acid (CID 175307677) is diiminoazanium;hexanoic acid.
What is the SMILES notation for diiminoazanium;hexanoic acid?
The canonical SMILES for diiminoazanium;hexanoic acid is CCCCCC(=O)O.N=[N+]=N.
What is the InChIKey of diiminoazanium;hexanoic acid?
The InChIKey is VSORTZJWSQQWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.H2N3/c1-2-3-4-5-6(7)8;1-3-2/h2-5H2,1H3,(H,7,8);1-2H/q;+1.
What are the key properties of diiminoazanium;hexanoic acid?
diiminoazanium;hexanoic acid has a molecular weight of 160.20 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diiminoazanium;hexanoic acid is sourced from PubChem (CID 175307677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).