2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium

C12H18F9N2O4S+ — CID 139595456

IUPAC2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C12H17F9N2O4S/c1-23(2,7-4-8(24)25)6-3-5-22-28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-7H2,1-2H3/p+1
InChIKeyOJTPRDWFYBFBBB-UHFFFAOYSA-O
MW457.34 g/mol
LogP2.27
Rot. Bonds11

About 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium

2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium (PubChem CID 139595456) has the molecular formula C12H18F9N2O4S+ and a molecular weight of 457.34 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium
PubChem CID139595456
Molecular FormulaC12H18F9N2O4S+
Molecular Weight457.34 g/mol
Exact Mass457.08
IUPAC Name2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C12H17F9N2O4S/c1-23(2,7-4-8(24)25)6-3-5-22-28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-7H2,1-2H3/p+1
InChIKeyOJTPRDWFYBFBBB-UHFFFAOYSA-O
XLogP2.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Hexanesulfonamide, N-(3-(dimethylamino)propyl)-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-, acetate (1:1)
CID 44153129
PFSMbtB n=6
CID 15936209
PFSMbtB n=3
CID 139594618
PFSMbtB n=5
CID 139596417
PFSMbtA n=3
CID 139596595
PFSMbtA n=4
CID 139596939
N-(Carboxymethyl)-N,N-dimethyl-3-[[(perfluoropentyl)sulfonyl]amino]propanaminium
CID 139597193
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

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium?
The IUPAC name of 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium (CID 139595456) is 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium?
The canonical SMILES for 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium?
The InChIKey is OJTPRDWFYBFBBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17F9N2O4S/c1-23(2,7-4-8(24)25)6-3-5-22-28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-7H2,1-2H3/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium?
2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium has a molecular weight of 457.34 g/mol, XLogP of 2.27, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium is sourced from PubChem (CID 139595456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).