benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium

C12H21N2O2S+ — CID 143087544

IUPACbenzyl-dimethyl-[3-(sulfinoamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)O)Cc1ccccc1
InChIInChI=1S/C12H20N2O2S/c1-14(2,10-6-9-13-17(15)16)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3/p+1
InChIKeySNTUWSGLCSWEPJ-UHFFFAOYSA-O
MW257.38 g/mol
LogP1.38
Rot. Bonds7

About benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium

benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium (PubChem CID 143087544) has the molecular formula C12H21N2O2S+ and a molecular weight of 257.38 g/mol. Its IUPAC name is benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[3-(sulfinoamino)propyl]azanium
PubChem CID143087544
Molecular FormulaC12H21N2O2S+
Molecular Weight257.38 g/mol
Exact Mass257.13
IUPAC Namebenzyl-dimethyl-[3-(sulfinoamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)O)Cc1ccccc1
InChIInChI=1S/C12H20N2O2S/c1-14(2,10-6-9-13-17(15)16)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3/p+1
InChIKeySNTUWSGLCSWEPJ-UHFFFAOYSA-O
XLogP1.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl-dimethyl-[3-(nonadecanoylamino)propyl]azanium
CID 101212819
benzyl-(3-carboxypropyl)-dimethylazanium
CID 90655213
benzyl-dimethyl-[3-(octylamino)propyl]azanium
CID 139808252
benzyl-dimethyl-[4-(silylmethylamino)butyl]azanium
CID 123467353
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
CID 139074114
benzyl-dimethyl-octylazanium
CID 13741
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990
CID 155631863
CID 155631863
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium?
The IUPAC name of benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium (CID 143087544) is benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium.
What is the SMILES notation for benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium?
The canonical SMILES for benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium is C[N+](C)(CCCNS(=O)O)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium?
The InChIKey is SNTUWSGLCSWEPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2O2S/c1-14(2,10-6-9-13-17(15)16)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3/p+1.
What are the key properties of benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium?
benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium has a molecular weight of 257.38 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[3-(sulfinoamino)propyl]azanium is sourced from PubChem (CID 143087544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).