N-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide

C22H50N4O2S — CID 10181390

IUPACN-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide
SMILESCCCCCCCCCCCCS(=O)(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C22H50N4O2S/c1-2-3-4-5-6-7-8-9-10-13-22-29(27,28)26-21-15-20-25-18-12-11-17-24-19-14-16-23/h24-26H,2-23H2,1H3
InChIKeyXMUNUYACTDOTAO-UHFFFAOYSA-N
MW434.74 g/mol
LogP3.53
Rot. Bonds24

About N-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide

N-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide (PubChem CID 10181390) has the molecular formula C22H50N4O2S and a molecular weight of 434.74 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide
PubChem CID10181390
Molecular FormulaC22H50N4O2S
Molecular Weight434.74 g/mol
Exact Mass434.37
IUPAC NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide
SMILESCCCCCCCCCCCCS(=O)(=O)NCCCNCCCCNCCCN
InChIInChI=1S/C22H50N4O2S/c1-2-3-4-5-6-7-8-9-10-13-22-29(27,28)26-21-15-20-25-18-12-11-17-24-19-14-16-23/h24-26H,2-23H2,1H3
InChIKeyXMUNUYACTDOTAO-UHFFFAOYSA-N
XLogP3.53
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.74
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Trimethyl-[3-(tetradecane-1-sulfonylamino)-propyl]-ammonium iodide
CID 73346470
N-cyclohexyl-2-(octylamino)ethanesulfonamide
CID 45480036
N-(3-(4-(3-aminopropylamino)butylamino)propyl)hexadecane-1-sulfonamide
CID 16109538
N-[3-[[3-[[4-[(3-Aminopropyl)amino]butyl]amino]propyl]amino]propyl]-1-octanesulfonamide
CID 16109541
N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl]dodecane-1-sulfonamide
CID 16109543
N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl]octadecane-1-sulfonamide
CID 16109545
N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-[3-(octylsulfonylamino)propyl]amino]propyl]octane-1-sulfonamide
CID 16109557
N-[3-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl-[3-(dodecylsulfonylamino)propyl]amino]propyl]dodecane-1-sulfonamide
CID 16109559
N-[3-[3-(3-aminopropylamino)propylamino]propyl]dodecane-1-sulfonamide
CID 16109580
N-[2-[bis(2-aminoethyl)amino]ethyl]hexadecane-1-sulfonamide
CID 16109581
N-[2-[3-(2-aminoethylamino)propylamino]ethyl]dodecane-1-sulfonamide
CID 16109585
N-(3-(4-(3-aminopropylamino)butylamino)propyl)decane-1-sulfonamide
CID 16109598

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide?
The IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide (CID 10181390) is N-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide.
What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide?
The canonical SMILES for N-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide is CCCCCCCCCCCCS(=O)(=O)NCCCNCCCCNCCCN.
What is the InChIKey of N-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide?
The InChIKey is XMUNUYACTDOTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H50N4O2S/c1-2-3-4-5-6-7-8-9-10-13-22-29(27,28)26-21-15-20-25-18-12-11-17-24-19-14-16-23/h24-26H,2-23H2,1H3.
What are the key properties of N-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide?
N-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide has a molecular weight of 434.74 g/mol, XLogP of 3.53, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropylamino)butylamino]propyl]dodecane-1-sulfonamide is sourced from PubChem (CID 10181390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).