1-(sulfinatoamino)-3-(trimethylazaniumyl)propane

C6H16N2O2S — CID 22328326

IUPAC1-(sulfinatoamino)-3-(trimethylazaniumyl)propane
SMILESC[N+](C)(C)CCCNS(=O)[O-]
InChIInChI=1S/C6H16N2O2S/c1-8(2,3)6-4-5-7-11(9)10/h7H,4-6H2,1-3H3
InChIKeyLSWCRUCKCHUDEU-UHFFFAOYSA-N
MW180.27 g/mol
LogP-0.53
Rot. Bonds5

About 1-(sulfinatoamino)-3-(trimethylazaniumyl)propane

1-(sulfinatoamino)-3-(trimethylazaniumyl)propane (PubChem CID 22328326) has the molecular formula C6H16N2O2S and a molecular weight of 180.27 g/mol. Its IUPAC name is 1-(sulfinatoamino)-3-(trimethylazaniumyl)propane.

Molecular Properties

Compound Name1-(sulfinatoamino)-3-(trimethylazaniumyl)propane
PubChem CID22328326
Molecular FormulaC6H16N2O2S
Molecular Weight180.27 g/mol
Exact Mass180.09
IUPAC Name1-(sulfinatoamino)-3-(trimethylazaniumyl)propane
SMILESC[N+](C)(C)CCCNS(=O)[O-]
InChIInChI=1S/C6H16N2O2S/c1-8(2,3)6-4-5-7-11(9)10/h7H,4-6H2,1-3H3
InChIKeyLSWCRUCKCHUDEU-UHFFFAOYSA-N
XLogP-0.53
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 5-0.53
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propylsulfamoyl]-N',N'-dimethylpropane-1,3-diamine
CID 53316867
N-[3-(diethylamino)propylsulfamoyl]-N',N'-diethylpropane-1,3-diamine
CID 53320822
3-(Fluorosulfonylamino)propyl-trimethylazanium
CID 130266408
N-[3-(dimethylamino)propyl]sulfamoyl fluoride
CID 145796876
1-(Dimethylamino)-3-(dimethylsulfamoylamino)propane
CID 3519490
N-[3-(dimethylamino)propyl]methanesulfonamide
CID 4649199
3-(Methanesulfonamido)propyl-trimethylazanium
CID 18725235
1-(Dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane
CID 20665351
1-(Dimethylsulfamoylamino)-3-(methylamino)propane
CID 43602858
1-[Propyl-[2-(sulfinatoamino)ethyl]amino]propane
CID 56999194
1-(Dimethylamino)-3-(sulfinatoamino)propane
CID 57044432
1-(Dipropylamino)-3-(sulfinatoamino)propane
CID 57058681

Frequently Asked Questions

What is the IUPAC name of 1-(sulfinatoamino)-3-(trimethylazaniumyl)propane?
The IUPAC name of 1-(sulfinatoamino)-3-(trimethylazaniumyl)propane (CID 22328326) is 1-(sulfinatoamino)-3-(trimethylazaniumyl)propane.
What is the SMILES notation for 1-(sulfinatoamino)-3-(trimethylazaniumyl)propane?
The canonical SMILES for 1-(sulfinatoamino)-3-(trimethylazaniumyl)propane is C[N+](C)(C)CCCNS(=O)[O-].
What is the InChIKey of 1-(sulfinatoamino)-3-(trimethylazaniumyl)propane?
The InChIKey is LSWCRUCKCHUDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O2S/c1-8(2,3)6-4-5-7-11(9)10/h7H,4-6H2,1-3H3.
What are the key properties of 1-(sulfinatoamino)-3-(trimethylazaniumyl)propane?
1-(sulfinatoamino)-3-(trimethylazaniumyl)propane has a molecular weight of 180.27 g/mol, XLogP of -0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(sulfinatoamino)-3-(trimethylazaniumyl)propane is sourced from PubChem (CID 22328326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).