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

C16H26F11N2O8S3+ — CID 139594861

IUPACdimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium
SMILESC[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C16H25F11N2O8S3/c1-29(2,9-5-11-39(33,34)35)8-3-6-28(7-4-10-38(30,31)32)40(36,37)16(26,27)14(21,22)12(17,18)13(19,20)15(23,24)25/h3-11H2,1-2H3,(H-,30,31,32,33,34,35)/p+1
InChIKeyFCYIOXJRCMYMIW-UHFFFAOYSA-O
MW679.57 g/mol
LogP2.70
Rot. Bonds17

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

dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium (PubChem CID 139594861) has the molecular formula C16H26F11N2O8S3+ and a molecular weight of 679.57 g/mol. Its IUPAC name is dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium
PubChem CID139594861
Molecular FormulaC16H26F11N2O8S3+
Molecular Weight679.57 g/mol
Exact Mass679.07
IUPAC Namedimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium
SMILESC[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C16H25F11N2O8S3/c1-29(2,9-5-11-39(33,34)35)8-3-6-28(7-4-10-38(30,31)32)40(36,37)16(26,27)14(21,22)12(17,18)13(19,20)15(23,24)25/h3-11H2,1-2H3,(H-,30,31,32,33,34,35)/p+1
InChIKeyFCYIOXJRCMYMIW-UHFFFAOYSA-O
XLogP2.70
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.57
LogP ≤ 52.70
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-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium?
The IUPAC name of dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium (CID 139594861) is dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium.
What is the SMILES notation for dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium?
The canonical SMILES for dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]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)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium?
The InChIKey is FCYIOXJRCMYMIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25F11N2O8S3/c1-29(2,9-5-11-39(33,34)35)8-3-6-28(7-4-10-38(30,31)32)40(36,37)16(26,27)14(21,22)12(17,18)13(19,20)15(23,24)25/h3-11H2,1-2H3,(H-,30,31,32,33,34,35)/p+1.
What are the key properties of dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium?
dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium has a molecular weight of 679.57 g/mol, XLogP of 2.70, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(3-sulfopropyl)-[3-[3-sulfopropyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]azanium is sourced from PubChem (CID 139594861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).