3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid

C12H17F9N2O4S — CID 15251601

IUPAC3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F9N2O4S/c1-22(2)5-3-6-23(7-4-8(24)25)28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3,(H,24,25)
InChIKeyGYXGVPIUSNEEIR-UHFFFAOYSA-N
MW456.33 g/mol
LogP2.47
Rot. Bonds11

About 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid

3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid (PubChem CID 15251601) has the molecular formula C12H17F9N2O4S and a molecular weight of 456.33 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid
PubChem CID15251601
Molecular FormulaC12H17F9N2O4S
Molecular Weight456.33 g/mol
Exact Mass456.08
IUPAC Name3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid
SMILESCN(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F9N2O4S/c1-22(2)5-3-6-23(7-4-8(24)25)28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3,(H,24,25)
InChIKeyGYXGVPIUSNEEIR-UHFFFAOYSA-N
XLogP2.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

PFSMbtB n=6
CID 15936209
PFSMbtB n=3
CID 139594618
Carboxyethyl dimethyl ammoniopropyl perfluorobutane sulfonamide
CID 139595456
PFSMbtB n=5
CID 139596417
N-[3-(Dimethylamino)propyl]-N-[(tridecafluorohexyl)sulfonyl]-beta-alanine
CID 11017145
N-(2-Carboxyethyl)-3-(N-(2-carboxyethyl)-perfluorohexylsulfonamido)-N,N-dimethylpropan-1-aminium
CID 15936195
N-[3-(Dimethylamino)propyl]-N-[(pentadecafluoroheptyl)sulfonyl]-beta-alanine
CID 138394389
Sodium 3-{[3-(dimethylamino)propyl][(tridecafluorohexyl)sulfonyl]amino}propanoate
CID 138394390
N-[3-(Dimethylamino)propyl]-N-[(heptadecafluorooctyl)sulfonyl]-beta-alanine
CID 138394391
N-[3-(Dimethylamino)propyl]-N-[(undecafluoropentyl)sulfonyl]-beta-alanine
CID 138394392
Perfluorobutanesulfonamido betaine carboxylate
CID 138394450
qaPFSMn n=4
CID 138394451

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid (CID 15251601) is 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid is CN(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid?
The InChIKey is GYXGVPIUSNEEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F9N2O4S/c1-22(2)5-3-6-23(7-4-8(24)25)28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h3-7H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid?
3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid has a molecular weight of 456.33 g/mol, XLogP of 2.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 15251601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).