dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium

C15H22F13N2O5S2+ — CID 139596115

IUPACdimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium
SMILESCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F13N2O5S2/c1-29(6-4-7-30(2,3)8-5-9-36(31,32)33)37(34,35)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h4-9H2,1-3H3/p+1
InChIKeyMRKCUDDUFCQILC-UHFFFAOYSA-O
MW621.46 g/mol
LogP3.69
Rot. Bonds14

About dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium

dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium (PubChem CID 139596115) has the molecular formula C15H22F13N2O5S2+ and a molecular weight of 621.46 g/mol. Its IUPAC name is dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium
PubChem CID139596115
Molecular FormulaC15H22F13N2O5S2+
Molecular Weight621.46 g/mol
Exact Mass621.08
IUPAC Namedimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium
SMILESCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H21F13N2O5S2/c1-29(6-4-7-30(2,3)8-5-9-36(31,32)33)37(34,35)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h4-9H2,1-3H3/p+1
InChIKeyMRKCUDDUFCQILC-UHFFFAOYSA-O
XLogP3.69
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium?
The IUPAC name of dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium (CID 139596115) is dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium.
What is the SMILES notation for dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium?
The canonical SMILES for dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium is CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium?
The InChIKey is MRKCUDDUFCQILC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21F13N2O5S2/c1-29(6-4-7-30(2,3)8-5-9-36(31,32)33)37(34,35)15(27,28)13(22,23)11(18,19)10(16,17)12(20,21)14(24,25)26/h4-9H2,1-3H3/p+1.
What are the key properties of dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium?
dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium has a molecular weight of 621.46 g/mol, XLogP of 3.69, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 139596115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).