(4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium

C14H22NO4S+ — CID 156509268

IUPAC(4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
SMILESC=Cc1ccc(C[N+](C)(C)CC(O)CS(=O)(=O)O)cc1
InChIInChI=1S/C14H21NO4S/c1-4-12-5-7-13(8-6-12)9-15(2,3)10-14(16)11-20(17,18)19/h4-8,14,16H,1,9-11H2,2-3H3/p+1
InChIKeyQWRIDWIOZNFOEP-UHFFFAOYSA-O
MW300.40 g/mol
LogP1.15
Rot. Bonds7

About (4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium

(4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium (PubChem CID 156509268) has the molecular formula C14H22NO4S+ and a molecular weight of 300.40 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
PubChem CID156509268
Molecular FormulaC14H22NO4S+
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name(4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
SMILESC=Cc1ccc(C[N+](C)(C)CC(O)CS(=O)(=O)O)cc1
InChIInChI=1S/C14H21NO4S/c1-4-12-5-7-13(8-6-12)9-15(2,3)10-14(16)11-20(17,18)19/h4-8,14,16H,1,9-11H2,2-3H3/p+1
InChIKeyQWRIDWIOZNFOEP-UHFFFAOYSA-O
XLogP1.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The IUPAC name of (4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium (CID 156509268) is (4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium.
What is the SMILES notation for (4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The canonical SMILES for (4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium is C=Cc1ccc(C[N+](C)(C)CC(O)CS(=O)(=O)O)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The InChIKey is QWRIDWIOZNFOEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21NO4S/c1-4-12-5-7-13(8-6-12)9-15(2,3)10-14(16)11-20(17,18)19/h4-8,14,16H,1,9-11H2,2-3H3/p+1.
What are the key properties of (4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
(4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium has a molecular weight of 300.40 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium is sourced from PubChem (CID 156509268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).