sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate

C14H16F13N2NaO4S — CID 138394390

IUPACsodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate
SMILESCN(C)CCCN(CCC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C14H17F13N2O4S.Na/c1-28(2)5-3-6-29(7-4-8(30)31)34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25;/h3-7H2,1-2H3,(H,30,31);/q;+1/p-1
InChIKeyJDZHHWITNBXXGJ-UHFFFAOYSA-M
MW578.32 g/mol
LogP-0.59
Rot. Bonds13

About sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate

sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate (PubChem CID 138394390) has the molecular formula C14H16F13N2NaO4S and a molecular weight of 578.32 g/mol. Its IUPAC name is sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate.

Molecular Properties

Compound Namesodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate
PubChem CID138394390
Molecular FormulaC14H16F13N2NaO4S
Molecular Weight578.32 g/mol
Exact Mass578.05
IUPAC Namesodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate
SMILESCN(C)CCCN(CCC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C14H17F13N2O4S.Na/c1-28(2)5-3-6-29(7-4-8(30)31)34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25;/h3-7H2,1-2H3,(H,30,31);/q;+1/p-1
InChIKeyJDZHHWITNBXXGJ-UHFFFAOYSA-M
XLogP-0.59
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.32
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-propanaminium, 3-((carboxymethyl)((1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)sulfonyl)amino)-n,n,n-trimethyl-, inner salt
CID 170130
1-propanaminium, n-(2-carboxyethyl)-n,n-dimethyl-3-(methyl((3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)sulfonyl)amino)-, inner salt
CID 3034769
PFSMbtB n=6
CID 15936209
PFSMbtB n=5
CID 139596417
N-[3-(Dimethylamino)propyl]-N-[(tridecafluorohexyl)sulfonyl]-beta-alanine
CID 11017145
N-[3-(Dimethylamino)propyl]-N-[(nonafluorobutyl)sulfonyl]-beta-alanine
CID 15251601
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
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 sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate?
The IUPAC name of sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate (CID 138394390) is sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate.
What is the SMILES notation for sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate?
The canonical SMILES for sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate is CN(C)CCCN(CCC(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate?
The InChIKey is JDZHHWITNBXXGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17F13N2O4S.Na/c1-28(2)5-3-6-29(7-4-8(30)31)34(32,33)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25;/h3-7H2,1-2H3,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate?
sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate has a molecular weight of 578.32 g/mol, XLogP of -0.59, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-(dimethylamino)propyl-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate is sourced from PubChem (CID 138394390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).