dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium

C15H26F9N2O8S3+ — CID 139597108

IUPACdimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C15H25F9N2O8S3/c1-26(2,9-5-11-36(30,31)32)8-3-6-25(7-4-10-35(27,28)29)37(33,34)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-11H2,1-2H3,(H-,27,28,29,30,31,32)/p+1
InChIKeySLCJWMLFYWRTEQ-UHFFFAOYSA-O
MW629.56 g/mol
LogP2.07
Rot. Bonds16

About dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium

dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium (PubChem CID 139597108) has the molecular formula C15H26F9N2O8S3+ and a molecular weight of 629.56 g/mol. Its IUPAC name is dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium
PubChem CID139597108
Molecular FormulaC15H26F9N2O8S3+
Molecular Weight629.56 g/mol
Exact Mass629.07
IUPAC Namedimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C15H25F9N2O8S3/c1-26(2,9-5-11-36(30,31)32)8-3-6-25(7-4-10-35(27,28)29)37(33,34)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-11H2,1-2H3,(H-,27,28,29,30,31,32)/p+1
InChIKeySLCJWMLFYWRTEQ-UHFFFAOYSA-O
XLogP2.07
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.56
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium (CID 139597108) is dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium is C[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium?
The InChIKey is SLCJWMLFYWRTEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25F9N2O8S3/c1-26(2,9-5-11-36(30,31)32)8-3-6-25(7-4-10-35(27,28)29)37(33,34)15(23,24)13(18,19)12(16,17)14(20,21)22/h3-11H2,1-2H3,(H-,27,28,29,30,31,32)/p+1.
What are the key properties of dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium?
dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium has a molecular weight of 629.56 g/mol, XLogP of 2.07, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 139597108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).