2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium

C9H18F3N2O4S+ — CID 163324121

IUPAC2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C9H17F3N2O4S/c1-14(2,7-4-8(15)16)6-3-5-13-19(17,18)9(10,11)12/h13H,3-7H2,1-2H3/p+1
InChIKeyUBADCRSMADBWHM-UHFFFAOYSA-O
MW307.31 g/mol
LogP0.37
Rot. Bonds8

About 2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium

2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium (PubChem CID 163324121) has the molecular formula C9H18F3N2O4S+ and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium
PubChem CID163324121
Molecular FormulaC9H18F3N2O4S+
Molecular Weight307.31 g/mol
Exact Mass307.09
IUPAC Name2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)F)CCC(=O)O
InChIInChI=1S/C9H17F3N2O4S/c1-14(2,7-4-8(15)16)6-3-5-13-19(17,18)9(10,11)12/h13H,3-7H2,1-2H3/p+1
InChIKeyUBADCRSMADBWHM-UHFFFAOYSA-O
XLogP0.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-[(nonafluorobutyl)sulfonyl]-beta-alanine
CID 15251601
N-[3-(Dimethylamino)propyl]-N-[(undecafluoropentyl)sulfonyl]-beta-alanine
CID 138394392
qaPFSMn n=4
CID 138394451
N-(2-Carboxyethyl)-3-{ethyl[(undecafluoropentyl)sulfonyl]amino}-N,N-dimethyl-1-propanaminium
CID 139595873
N-(Perfluoropropanesulfonyl)-N-(3-dimethylaminopropyl)-3-aminopropanoic acid
CID 139595910
3-[(2-Carboxyethyl)[(perfluorobutyl)sulfonyl]amino]-N,N,N-trimethyl-1-propanaminium
CID 139596242
3-[(2-Carboxyethyl)[(perfluoropropyl)sulfonyl]amino]-N,N,N-trimethylpropanaminium
CID 139596882
3-[(2-Carboxyethyl)[(perfluoropentyl)sulfonyl]amino]-N,N,N-trimethyl-1-propanaminium
CID 139598009

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium?
The IUPAC name of 2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium (CID 163324121) is 2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium?
The canonical SMILES for 2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium is C[N+](C)(CCCNS(=O)(=O)C(F)(F)F)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium?
The InChIKey is UBADCRSMADBWHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17F3N2O4S/c1-14(2,7-4-8(15)16)6-3-5-13-19(17,18)9(10,11)12/h13H,3-7H2,1-2H3/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium?
2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium has a molecular weight of 307.31 g/mol, XLogP of 0.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dimethyl-[3-(trifluoromethylsulfonylamino)propyl]azanium is sourced from PubChem (CID 163324121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).