3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium

C8H21N2S+ — CID 134569789

IUPAC3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium
SMILESC[N+](C)(CCCN)CCCS
InChIInChI=1S/C8H20N2S/c1-10(2,6-3-5-9)7-4-8-11/h3-9H2,1-2H3/p+1
InChIKeyTWIAFQYVFINHJX-UHFFFAOYSA-O
MW177.34 g/mol
LogP0.73
Rot. Bonds6

About 3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium

3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium (PubChem CID 134569789) has the molecular formula C8H21N2S+ and a molecular weight of 177.34 g/mol. Its IUPAC name is 3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium.

Molecular Properties

Compound Name3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium
PubChem CID134569789
Molecular FormulaC8H21N2S+
Molecular Weight177.34 g/mol
Exact Mass177.14
IUPAC Name3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium
SMILESC[N+](C)(CCCN)CCCS
InChIInChI=1S/C8H20N2S/c1-10(2,6-3-5-9)7-4-8-11/h3-9H2,1-2H3/p+1
InChIKeyTWIAFQYVFINHJX-UHFFFAOYSA-O
XLogP0.73
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium?
The IUPAC name of 3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium (CID 134569789) is 3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium.
What is the SMILES notation for 3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium?
The canonical SMILES for 3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium is C[N+](C)(CCCN)CCCS.
What is the InChIKey of 3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium?
The InChIKey is TWIAFQYVFINHJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H20N2S/c1-10(2,6-3-5-9)7-4-8-11/h3-9H2,1-2H3/p+1.
What are the key properties of 3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium?
3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium has a molecular weight of 177.34 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-dimethyl-(3-sulfanylpropyl)azanium is sourced from PubChem (CID 134569789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).