trimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide

C20H45IN2O2S — CID 73346470

IUPACtrimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide
SMILESCCCCCCCCCCCCCCS(=O)(=O)NCCC[N+](C)(C)C.[I-]
InChIInChI=1S/C20H45N2O2S.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25(23,24)21-18-17-19-22(2,3)4;/h21H,5-20H2,1-4H3;1H/q+1;/p-1
InChIKeyFEBZWTSUDFBMPE-UHFFFAOYSA-M
MW504.56 g/mol
LogP1.71
Rot. Bonds18

About trimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide

trimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide (PubChem CID 73346470) has the molecular formula C20H45IN2O2S and a molecular weight of 504.56 g/mol. Its IUPAC name is trimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide
PubChem CID73346470
Molecular FormulaC20H45IN2O2S
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Nametrimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide
SMILESCCCCCCCCCCCCCCS(=O)(=O)NCCC[N+](C)(C)C.[I-]
InChIInChI=1S/C20H45N2O2S.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25(23,24)21-18-17-19-22(2,3)4;/h21H,5-20H2,1-4H3;1H/q+1;/p-1
InChIKeyFEBZWTSUDFBMPE-UHFFFAOYSA-M
XLogP1.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-(4-(3-aminopropylamino)butylamino)propyl)dodecane-1-sulfonamide
CID 10181390
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-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
N-(3-(4-(3-aminopropylamino)butylamino)propyl)octadecane-1-sulfonamide
CID 16109600
N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl]decane-1-sulfonamide
CID 16109602
N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl]hexadecane-1-sulfonamide
CID 16109604

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide?
The IUPAC name of trimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide (CID 73346470) is trimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide?
The canonical SMILES for trimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide is CCCCCCCCCCCCCCS(=O)(=O)NCCC[N+](C)(C)C.[I-].
What is the InChIKey of trimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide?
The InChIKey is FEBZWTSUDFBMPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H45N2O2S.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25(23,24)21-18-17-19-22(2,3)4;/h21H,5-20H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide?
trimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide has a molecular weight of 504.56 g/mol, XLogP of 1.71, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(tetradecylsulfonylamino)propyl]azanium iodide is sourced from PubChem (CID 73346470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).