dimethyl-octyl-(3-sulfoprop-2-enyl)azanium

C13H28NO3S+ — CID 54561635

IUPACdimethyl-octyl-(3-sulfoprop-2-enyl)azanium
SMILESCCCCCCCC[N+](C)(C)CC=CS(=O)(=O)O
InChIInChI=1S/C13H27NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h10,13H,4-9,11-12H2,1-3H3/p+1
InChIKeyZQYKOXGOCVTMBB-UHFFFAOYSA-O
MW278.44 g/mol
LogP2.82
Rot. Bonds10

About dimethyl-octyl-(3-sulfoprop-2-enyl)azanium

dimethyl-octyl-(3-sulfoprop-2-enyl)azanium (PubChem CID 54561635) has the molecular formula C13H28NO3S+ and a molecular weight of 278.44 g/mol. Its IUPAC name is dimethyl-octyl-(3-sulfoprop-2-enyl)azanium.

Molecular Properties

Compound Namedimethyl-octyl-(3-sulfoprop-2-enyl)azanium
PubChem CID54561635
Molecular FormulaC13H28NO3S+
Molecular Weight278.44 g/mol
Exact Mass278.18
IUPAC Namedimethyl-octyl-(3-sulfoprop-2-enyl)azanium
SMILESCCCCCCCC[N+](C)(C)CC=CS(=O)(=O)O
InChIInChI=1S/C13H27NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h10,13H,4-9,11-12H2,1-3H3/p+1
InChIKeyZQYKOXGOCVTMBB-UHFFFAOYSA-O
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dimethyl-octyl-(3-sulfoprop-2-enyl)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 dimethyl-octyl-(3-sulfoprop-2-enyl)azanium?
The IUPAC name of dimethyl-octyl-(3-sulfoprop-2-enyl)azanium (CID 54561635) is dimethyl-octyl-(3-sulfoprop-2-enyl)azanium.
What is the SMILES notation for dimethyl-octyl-(3-sulfoprop-2-enyl)azanium?
The canonical SMILES for dimethyl-octyl-(3-sulfoprop-2-enyl)azanium is CCCCCCCC[N+](C)(C)CC=CS(=O)(=O)O.
What is the InChIKey of dimethyl-octyl-(3-sulfoprop-2-enyl)azanium?
The InChIKey is ZQYKOXGOCVTMBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H27NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h10,13H,4-9,11-12H2,1-3H3/p+1.
What are the key properties of dimethyl-octyl-(3-sulfoprop-2-enyl)azanium?
dimethyl-octyl-(3-sulfoprop-2-enyl)azanium has a molecular weight of 278.44 g/mol, XLogP of 2.82, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octyl-(3-sulfoprop-2-enyl)azanium is sourced from PubChem (CID 54561635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).