3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium

C12H31N4O+3 — CID 25201943

IUPAC3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium
SMILESCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]
InChIInChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3
InChIKeyGUNURVWAJRRUAV-UHFFFAOYSA-Q
MW247.41 g/mol
LogP-2.95
Rot. Bonds12

About 3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium

3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium (PubChem CID 25201943) has the molecular formula C12H31N4O+3 and a molecular weight of 247.41 g/mol. Its IUPAC name is 3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium.

Molecular Properties

Compound Name3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium
PubChem CID25201943
Molecular FormulaC12H31N4O+3
Molecular Weight247.41 g/mol
Exact Mass247.25
IUPAC Name3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium
SMILESCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]
InChIInChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3
InChIKeyGUNURVWAJRRUAV-UHFFFAOYSA-Q
XLogP-2.95
TPSA89.96 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 5-2.95
H-Bond Donors ≤ 54
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 3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium?
The IUPAC name of 3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium (CID 25201943) is 3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium.
What is the SMILES notation for 3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium?
The canonical SMILES for 3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium is CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+].
What is the InChIKey of 3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium?
The InChIKey is GUNURVWAJRRUAV-UHFFFAOYSA-Q. The full InChI is InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3.
What are the key properties of 3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium?
3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium has a molecular weight of 247.41 g/mol, XLogP of -2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium is sourced from PubChem (CID 25201943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).