dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium

C12H22F5N2O4S+ — CID 130266544

IUPACdimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium
SMILESCCC(C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C12H21F5N2O4S/c1-4-9(24(21,22)23)8-19(2,3)7-5-6-18-10(20)11(13,14)12(15,16)17/h9H,4-8H2,1-3H3,(H-,18,20,21,22,23)/p+1
InChIKeyFRLHPFSFGNIHPH-UHFFFAOYSA-O
MW385.38 g/mol
LogP1.43
Rot. Bonds9

About dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium

dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium (PubChem CID 130266544) has the molecular formula C12H22F5N2O4S+ and a molecular weight of 385.38 g/mol. Its IUPAC name is dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium
PubChem CID130266544
Molecular FormulaC12H22F5N2O4S+
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Namedimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium
SMILESCCC(C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C12H21F5N2O4S/c1-4-9(24(21,22)23)8-19(2,3)7-5-6-18-10(20)11(13,14)12(15,16)17/h9H,4-8H2,1-3H3,(H-,18,20,21,22,23)/p+1
InChIKeyFRLHPFSFGNIHPH-UHFFFAOYSA-O
XLogP1.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.43
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium?
The IUPAC name of dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium (CID 130266544) is dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium.
What is the SMILES notation for dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium?
The canonical SMILES for dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium is CCC(C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium?
The InChIKey is FRLHPFSFGNIHPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21F5N2O4S/c1-4-9(24(21,22)23)8-19(2,3)7-5-6-18-10(20)11(13,14)12(15,16)17/h9H,4-8H2,1-3H3,(H-,18,20,21,22,23)/p+1.
What are the key properties of dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium?
dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium has a molecular weight of 385.38 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(2-sulfobutyl)azanium is sourced from PubChem (CID 130266544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).