4-acetamidobutylazanium

C6H15N2O+ — CID 25243990

IUPAC4-acetamidobutylazanium
SMILESCC(=O)NCCCC[NH3+]
InChIInChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1
InChIKeyKLZGKIDSEJWEDW-UHFFFAOYSA-O
MW131.20 g/mol
LogP-0.86
Rot. Bonds4

About 4-acetamidobutylazanium

4-acetamidobutylazanium (PubChem CID 25243990) has the molecular formula C6H15N2O+ and a molecular weight of 131.20 g/mol. Its IUPAC name is 4-acetamidobutylazanium.

Molecular Properties

Compound Name4-acetamidobutylazanium
PubChem CID25243990
Molecular FormulaC6H15N2O+
Molecular Weight131.20 g/mol
Exact Mass131.12
IUPAC Name4-acetamidobutylazanium
SMILESCC(=O)NCCCC[NH3+]
InChIInChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1
InChIKeyKLZGKIDSEJWEDW-UHFFFAOYSA-O
XLogP-0.86
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetamidobutylazanium?
The IUPAC name of 4-acetamidobutylazanium (CID 25243990) is 4-acetamidobutylazanium.
What is the SMILES notation for 4-acetamidobutylazanium?
The canonical SMILES for 4-acetamidobutylazanium is CC(=O)NCCCC[NH3+].
What is the InChIKey of 4-acetamidobutylazanium?
The InChIKey is KLZGKIDSEJWEDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1.
What are the key properties of 4-acetamidobutylazanium?
4-acetamidobutylazanium has a molecular weight of 131.20 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobutylazanium is sourced from PubChem (CID 25243990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).