dimethyl-prop-2-enyl-(3-sulfopropyl)azanium

C8H18NO3S+ — CID 3022597

IUPACdimethyl-prop-2-enyl-(3-sulfopropyl)azanium
SMILESC=CC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-4-6-9(2,3)7-5-8-13(10,11)12/h4H,1,5-8H2,2-3H3/p+1
InChIKeyAAXOEELKVAXGBQ-UHFFFAOYSA-O
MW208.30 g/mol
LogP0.53
Rot. Bonds6

About dimethyl-prop-2-enyl-(3-sulfopropyl)azanium

dimethyl-prop-2-enyl-(3-sulfopropyl)azanium (PubChem CID 3022597) has the molecular formula C8H18NO3S+ and a molecular weight of 208.30 g/mol. Its IUPAC name is dimethyl-prop-2-enyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-prop-2-enyl-(3-sulfopropyl)azanium
PubChem CID3022597
Molecular FormulaC8H18NO3S+
Molecular Weight208.30 g/mol
Exact Mass208.10
IUPAC Namedimethyl-prop-2-enyl-(3-sulfopropyl)azanium
SMILESC=CC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-4-6-9(2,3)7-5-8-13(10,11)12/h4H,1,5-8H2,2-3H3/p+1
InChIKeyAAXOEELKVAXGBQ-UHFFFAOYSA-O
XLogP0.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-prop-2-enyl-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-prop-2-enyl-(3-sulfopropyl)azanium (CID 3022597) is dimethyl-prop-2-enyl-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-prop-2-enyl-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-prop-2-enyl-(3-sulfopropyl)azanium is C=CC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-prop-2-enyl-(3-sulfopropyl)azanium?
The InChIKey is AAXOEELKVAXGBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO3S/c1-4-6-9(2,3)7-5-8-13(10,11)12/h4H,1,5-8H2,2-3H3/p+1.
What are the key properties of dimethyl-prop-2-enyl-(3-sulfopropyl)azanium?
dimethyl-prop-2-enyl-(3-sulfopropyl)azanium has a molecular weight of 208.30 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-prop-2-enyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 3022597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).