4-azaniumylbutyl(3-oxopropyl)azanium

C7H18N2O+2 — CID 157049272

IUPAC4-azaniumylbutyl(3-oxopropyl)azanium
SMILES[NH3+]CCCC[NH2+]CCC=O
InChIInChI=1S/C7H16N2O/c8-4-1-2-5-9-6-3-7-10/h7,9H,1-6,8H2/p+2
InChIKeyMMMHAACFRAVQHI-UHFFFAOYSA-P
MW146.23 g/mol
LogP-1.84
Rot. Bonds7

About 4-azaniumylbutyl(3-oxopropyl)azanium

4-azaniumylbutyl(3-oxopropyl)azanium (PubChem CID 157049272) has the molecular formula C7H18N2O+2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 4-azaniumylbutyl(3-oxopropyl)azanium.

Molecular Properties

Compound Name4-azaniumylbutyl(3-oxopropyl)azanium
PubChem CID157049272
Molecular FormulaC7H18N2O+2
Molecular Weight146.23 g/mol
Exact Mass146.14
IUPAC Name4-azaniumylbutyl(3-oxopropyl)azanium
SMILES[NH3+]CCCC[NH2+]CCC=O
InChIInChI=1S/C7H16N2O/c8-4-1-2-5-9-6-3-7-10/h7,9H,1-6,8H2/p+2
InChIKeyMMMHAACFRAVQHI-UHFFFAOYSA-P
XLogP-1.84
TPSA61.32 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-((3-Aminopropyl)amino)butanal
CID 19913541
Spermine dialdehyde
CID 217390
N-(3-ammoniopropyl)-4-ammoniobutanal
CID 25203056
Propionaldehyde, 3,3'-(tetramethylenediimino)di-, dihydrochloride
CID 217389
Spermine dialdehyde(2+)
CID 156621391
Spermine monoaldehyde
CID 156621401
N'-(4-aminobutyl)-3-aminopropionaldehyde
CID 145925
12-Amino-4,9-diaza-dodecanal
CID 129710140
3-(Methylamino)propanal
CID 21254778
Bis-oxopropylamine
CID 54044358
4-[(4-Aminobutyl)amino]butanal
CID 101255974
4,4'-(1,4-Butanediyldiimino)bisbutanal
CID 209465

Frequently Asked Questions

What is the IUPAC name of 4-azaniumylbutyl(3-oxopropyl)azanium?
The IUPAC name of 4-azaniumylbutyl(3-oxopropyl)azanium (CID 157049272) is 4-azaniumylbutyl(3-oxopropyl)azanium.
What is the SMILES notation for 4-azaniumylbutyl(3-oxopropyl)azanium?
The canonical SMILES for 4-azaniumylbutyl(3-oxopropyl)azanium is [NH3+]CCCC[NH2+]CCC=O.
What is the InChIKey of 4-azaniumylbutyl(3-oxopropyl)azanium?
The InChIKey is MMMHAACFRAVQHI-UHFFFAOYSA-P. The full InChI is InChI=1S/C7H16N2O/c8-4-1-2-5-9-6-3-7-10/h7,9H,1-6,8H2/p+2.
What are the key properties of 4-azaniumylbutyl(3-oxopropyl)azanium?
4-azaniumylbutyl(3-oxopropyl)azanium has a molecular weight of 146.23 g/mol, XLogP of -1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaniumylbutyl(3-oxopropyl)azanium is sourced from PubChem (CID 157049272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).