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

C11H16F9N2O4S+ — CID 139596939

IUPACcarboxymethyl-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)CC(=O)O
InChIInChI=1S/C11H15F9N2O4S/c1-22(2,6-7(23)24)5-3-4-21-27(25,26)11(19,20)9(14,15)8(12,13)10(16,17)18/h21H,3-6H2,1-2H3/p+1
InChIKeyRMKCRAOZAOYBKQ-UHFFFAOYSA-O
MW443.31 g/mol
LogP1.88
Rot. Bonds10

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

carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium (PubChem CID 139596939) has the molecular formula C11H16F9N2O4S+ and a molecular weight of 443.31 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium
PubChem CID139596939
Molecular FormulaC11H16F9N2O4S+
Molecular Weight443.31 g/mol
Exact Mass443.07
IUPAC Namecarboxymethyl-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)CC(=O)O
InChIInChI=1S/C11H15F9N2O4S/c1-22(2,6-7(23)24)5-3-4-21-27(25,26)11(19,20)9(14,15)8(12,13)10(16,17)18/h21H,3-6H2,1-2H3/p+1
InChIKeyRMKCRAOZAOYBKQ-UHFFFAOYSA-O
XLogP1.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium (CID 139596939) is carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium?
The canonical SMILES for carboxymethyl-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)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium?
The InChIKey is RMKCRAOZAOYBKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15F9N2O4S/c1-22(2,6-7(23)24)5-3-4-21-27(25,26)11(19,20)9(14,15)8(12,13)10(16,17)18/h21H,3-6H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium?
carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium has a molecular weight of 443.31 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propyl]azanium is sourced from PubChem (CID 139596939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).