dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium

C12H22F5N2O4S+ — CID 130266545

IUPACdimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium
SMILESC[N+](C)(CCCCS(=O)(=O)O)CCCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H21F5N2O4S/c1-19(2,7-3-4-9-24(21,22)23)8-5-6-18-10(20)11(13,14)12(15,16)17/h3-9H2,1-2H3,(H-,18,20,21,22,23)/p+1
InChIKeyMQGRQRMEZJGNJY-UHFFFAOYSA-O
MW385.38 g/mol
LogP1.43
Rot. Bonds10

About dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium

dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium (PubChem CID 130266545) 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]-(4-sulfobutyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium
PubChem CID130266545
Molecular FormulaC12H22F5N2O4S+
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Namedimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium
SMILESC[N+](C)(CCCCS(=O)(=O)O)CCCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H21F5N2O4S/c1-19(2,7-3-4-9-24(21,22)23)8-5-6-18-10(20)11(13,14)12(15,16)17/h3-9H2,1-2H3,(H-,18,20,21,22,23)/p+1
InChIKeyMQGRQRMEZJGNJY-UHFFFAOYSA-O
XLogP1.43
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
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'}

Analyze dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium?
The IUPAC name of dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium (CID 130266545) is dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium.
What is the SMILES notation for dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium?
The canonical SMILES for dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium is C[N+](C)(CCCCS(=O)(=O)O)CCCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium?
The InChIKey is MQGRQRMEZJGNJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21F5N2O4S/c1-19(2,7-3-4-9-24(21,22)23)8-5-6-18-10(20)11(13,14)12(15,16)17/h3-9H2,1-2H3,(H-,18,20,21,22,23)/p+1.
What are the key properties of dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium?
dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]-(4-sulfobutyl)azanium has a molecular weight of 385.38 g/mol, XLogP of 1.43, 10 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]-(4-sulfobutyl)azanium is sourced from PubChem (CID 130266545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).