benzyl-dimethyl-(1-sulfopropyl)azanium

C12H20NO3S+ — CID 121335180

IUPACbenzyl-dimethyl-(1-sulfopropyl)azanium
SMILESCCC([N+](C)(C)Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C12H19NO3S/c1-4-12(17(14,15)16)13(2,3)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3/p+1
InChIKeyYBPBGDAKGZQOFH-UHFFFAOYSA-O
MW258.36 g/mol
LogP1.89
Rot. Bonds5

About benzyl-dimethyl-(1-sulfopropyl)azanium

benzyl-dimethyl-(1-sulfopropyl)azanium (PubChem CID 121335180) has the molecular formula C12H20NO3S+ and a molecular weight of 258.36 g/mol. Its IUPAC name is benzyl-dimethyl-(1-sulfopropyl)azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-(1-sulfopropyl)azanium
PubChem CID121335180
Molecular FormulaC12H20NO3S+
Molecular Weight258.36 g/mol
Exact Mass258.12
IUPAC Namebenzyl-dimethyl-(1-sulfopropyl)azanium
SMILESCCC([N+](C)(C)Cc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C12H19NO3S/c1-4-12(17(14,15)16)13(2,3)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3/p+1
InChIKeyYBPBGDAKGZQOFH-UHFFFAOYSA-O
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

benzyl-(1-hydroxypropyl)-dimethylazanium chloride
CID 139855182
benzyl(tripropyl)azanium;hydrogen sulfate
CID 19980668
benzyl-dimethyl-propan-2-ylazanium hydroxide
CID 155661128
azanium;benzyl(triethyl)azanium;hydrogen sulfate
CID 172746378
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990
benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium
CID 174601755
benzyl-[1-[4-[1-[benzyl(dimethyl)azaniumyl]ethyl]phenyl]ethyl]-dimethylazanium
CID 89119591
benzyl-dimethyl-octadecan-3-ylazanium
CID 130404888
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095
benzyl-dimethyl-propan-2-ylazanium isocyanate
CID 23311583
benzyl-[1-(4-chlorophenyl)ethyl]-dimethylazanium
CID 174544121
benzyl-(1-chloro-2-hydroxypropyl)-dimethylazanium chloride
CID 174737498

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(1-sulfopropyl)azanium?
The IUPAC name of benzyl-dimethyl-(1-sulfopropyl)azanium (CID 121335180) is benzyl-dimethyl-(1-sulfopropyl)azanium.
What is the SMILES notation for benzyl-dimethyl-(1-sulfopropyl)azanium?
The canonical SMILES for benzyl-dimethyl-(1-sulfopropyl)azanium is CCC([N+](C)(C)Cc1ccccc1)S(=O)(=O)O.
What is the InChIKey of benzyl-dimethyl-(1-sulfopropyl)azanium?
The InChIKey is YBPBGDAKGZQOFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19NO3S/c1-4-12(17(14,15)16)13(2,3)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3/p+1.
What are the key properties of benzyl-dimethyl-(1-sulfopropyl)azanium?
benzyl-dimethyl-(1-sulfopropyl)azanium has a molecular weight of 258.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(1-sulfopropyl)azanium is sourced from PubChem (CID 121335180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).