1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid

C16H42N6O9S4 — CID 91437527

IUPAC1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid
SMILESCN(C)CCCNS(=O)(=O)CS(=O)(=O)O.CN(C)CCCNS(=O)(=O)S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C10H26N4O4S2.C6H16N2O5S2/c1-13(2)9-5-7-11-19(15,16)20(17,18)12-8-6-10-14(3)4;1-8(2)5-3-4-7-14(9,10)6-15(11,12)13/h11-12H,5-10H2,1-4H3;7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyGBUIPPRFVZRJRS-UHFFFAOYSA-N
MW590.81 g/mol
LogP-2.65
Rot. Bonds18

About 1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid

1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid (PubChem CID 91437527) has the molecular formula C16H42N6O9S4 and a molecular weight of 590.81 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid.

Molecular Properties

Compound Name1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid
PubChem CID91437527
Molecular FormulaC16H42N6O9S4
Molecular Weight590.81 g/mol
Exact Mass590.19
IUPAC Name1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid
SMILESCN(C)CCCNS(=O)(=O)CS(=O)(=O)O.CN(C)CCCNS(=O)(=O)S(=O)(=O)NCCCN(C)C
InChIInChI=1S/C10H26N4O4S2.C6H16N2O5S2/c1-13(2)9-5-7-11-19(15,16)20(17,18)12-8-6-10-14(3)4;1-8(2)5-3-4-7-14(9,10)6-15(11,12)13/h11-12H,5-10H2,1-4H3;7H,3-6H2,1-2H3,(H,11,12,13)
InChIKeyGBUIPPRFVZRJRS-UHFFFAOYSA-N
XLogP-2.65
TPSA202.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 5-2.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(Dimethylamino)propylsulfamoylmethanesulfonic acid
CID 20665353
3-(Diethylamino)propylsulfamoylmethanesulfonic acid
CID 21049568
N,N'-bis[3-(diethylamino)propyl]methanedisulfonamide
CID 58113233
N,N'-bis[3-(dibutylamino)propyl]methanedisulfonamide
CID 58113246
3-(Diethylamino)propylsulfamoylmethanesulfonic acid;methane
CID 160270462

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid?
The IUPAC name of 1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid (CID 91437527) is 1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid.
What is the SMILES notation for 1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid?
The canonical SMILES for 1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid is CN(C)CCCNS(=O)(=O)CS(=O)(=O)O.CN(C)CCCNS(=O)(=O)S(=O)(=O)NCCCN(C)C.
What is the InChIKey of 1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid?
The InChIKey is GBUIPPRFVZRJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H26N4O4S2.C6H16N2O5S2/c1-13(2)9-5-7-11-19(15,16)20(17,18)12-8-6-10-14(3)4;1-8(2)5-3-4-7-14(9,10)6-15(11,12)13/h11-12H,5-10H2,1-4H3;7H,3-6H2,1-2H3,(H,11,12,13).
What are the key properties of 1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid?
1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid has a molecular weight of 590.81 g/mol, XLogP of -2.65, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[3-(dimethylamino)propylsulfamoylsulfonylamino]propane;3-(dimethylamino)propylsulfamoylmethanesulfonic acid is sourced from PubChem (CID 91437527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).