dimethyl-octyl-(3-sulfopropyl)azanium

C13H30NO3S+ — CID 3084220

IUPACdimethyl-octyl-(3-sulfopropyl)azanium
SMILESCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3/p+1
InChIKeyQZRAABPTWGFNIU-UHFFFAOYSA-O
MW280.45 g/mol
LogP2.70
Rot. Bonds11

About dimethyl-octyl-(3-sulfopropyl)azanium

dimethyl-octyl-(3-sulfopropyl)azanium (PubChem CID 3084220) has the molecular formula C13H30NO3S+ and a molecular weight of 280.45 g/mol. Its IUPAC name is dimethyl-octyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-octyl-(3-sulfopropyl)azanium
PubChem CID3084220
Molecular FormulaC13H30NO3S+
Molecular Weight280.45 g/mol
Exact Mass280.19
IUPAC Namedimethyl-octyl-(3-sulfopropyl)azanium
SMILESCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3/p+1
InChIKeyQZRAABPTWGFNIU-UHFFFAOYSA-O
XLogP2.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 52.70
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-octyl-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-octyl-(3-sulfopropyl)azanium (CID 3084220) is dimethyl-octyl-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-octyl-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-octyl-(3-sulfopropyl)azanium is CCCCCCCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-octyl-(3-sulfopropyl)azanium?
The InChIKey is QZRAABPTWGFNIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3/p+1.
What are the key properties of dimethyl-octyl-(3-sulfopropyl)azanium?
dimethyl-octyl-(3-sulfopropyl)azanium has a molecular weight of 280.45 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 3084220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).