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

C11H20F5N2O4S+ — CID 130266608

IUPACdimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C11H19F5N2O4S/c1-18(2,7-4-8-23(20,21)22)6-3-5-17-9(19)10(12,13)11(14,15)16/h3-8H2,1-2H3,(H-,17,19,20,21,22)/p+1
InChIKeySYWDLMXWKHQPGP-UHFFFAOYSA-O
MW371.35 g/mol
LogP1.04
Rot. Bonds9

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

dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium (PubChem CID 130266608) has the molecular formula C11H20F5N2O4S+ and a molecular weight of 371.35 g/mol. Its IUPAC name is dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium
PubChem CID130266608
Molecular FormulaC11H20F5N2O4S+
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Namedimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C11H19F5N2O4S/c1-18(2,7-4-8-23(20,21)22)6-3-5-17-9(19)10(12,13)11(14,15)16/h3-8H2,1-2H3,(H-,17,19,20,21,22)/p+1
InChIKeySYWDLMXWKHQPGP-UHFFFAOYSA-O
XLogP1.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.04
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]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium (CID 130266608) is dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium is C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium?
The InChIKey is SYWDLMXWKHQPGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19F5N2O4S/c1-18(2,7-4-8-23(20,21)22)6-3-5-17-9(19)10(12,13)11(14,15)16/h3-8H2,1-2H3,(H-,17,19,20,21,22)/p+1.
What are the key properties of dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium?
dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(3-sulfopropyl)azanium has a molecular weight of 371.35 g/mol, XLogP of 1.04, 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]-(3-sulfopropyl)azanium is sourced from PubChem (CID 130266608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).