3-acetamidopropyl(4-azaniumylbutyl)azanium

C9H23N3O+2 — CID 25203502

IUPAC3-acetamidopropyl(4-azaniumylbutyl)azanium
SMILESCC(=O)NCCC[NH2+]CCCC[NH3+]
InChIInChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2
InChIKeyMQTAVJHICJWXBR-UHFFFAOYSA-P
MW189.30 g/mol
LogP-1.90
Rot. Bonds8

About 3-acetamidopropyl(4-azaniumylbutyl)azanium

3-acetamidopropyl(4-azaniumylbutyl)azanium (PubChem CID 25203502) has the molecular formula C9H23N3O+2 and a molecular weight of 189.30 g/mol. Its IUPAC name is 3-acetamidopropyl(4-azaniumylbutyl)azanium.

Molecular Properties

Compound Name3-acetamidopropyl(4-azaniumylbutyl)azanium
PubChem CID25203502
Molecular FormulaC9H23N3O+2
Molecular Weight189.30 g/mol
Exact Mass189.18
IUPAC Name3-acetamidopropyl(4-azaniumylbutyl)azanium
SMILESCC(=O)NCCC[NH2+]CCCC[NH3+]
InChIInChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2
InChIKeyMQTAVJHICJWXBR-UHFFFAOYSA-P
XLogP-1.90
TPSA73.35 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 5-1.90
H-Bond Donors ≤ 53
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-azaniumylbutyl)azanium?
The IUPAC name of 3-acetamidopropyl(4-azaniumylbutyl)azanium (CID 25203502) is 3-acetamidopropyl(4-azaniumylbutyl)azanium.
What is the SMILES notation for 3-acetamidopropyl(4-azaniumylbutyl)azanium?
The canonical SMILES for 3-acetamidopropyl(4-azaniumylbutyl)azanium is CC(=O)NCCC[NH2+]CCCC[NH3+].
What is the InChIKey of 3-acetamidopropyl(4-azaniumylbutyl)azanium?
The InChIKey is MQTAVJHICJWXBR-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2.
What are the key properties of 3-acetamidopropyl(4-azaniumylbutyl)azanium?
3-acetamidopropyl(4-azaniumylbutyl)azanium has a molecular weight of 189.30 g/mol, XLogP of -1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropyl(4-azaniumylbutyl)azanium is sourced from PubChem (CID 25203502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).