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

C14H26F7N2O8S3+ — CID 139595961

IUPAC3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C14H25F7N2O8S3/c1-23(2,9-5-11-33(27,28)29)8-3-6-22(7-4-10-32(24,25)26)34(30,31)14(20,21)12(15,16)13(17,18)19/h3-11H2,1-2H3,(H-,24,25,26,27,28,29)/p+1
InChIKeyLRXMWUGTUSKIRI-UHFFFAOYSA-O
MW579.56 g/mol
LogP1.43
Rot. Bonds15

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

3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (PubChem CID 139595961) has the molecular formula C14H26F7N2O8S3+ and a molecular weight of 579.56 g/mol. Its IUPAC name is 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
PubChem CID139595961
Molecular FormulaC14H26F7N2O8S3+
Molecular Weight579.56 g/mol
Exact Mass579.07
IUPAC Name3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
SMILESC[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O
InChIInChI=1S/C14H25F7N2O8S3/c1-23(2,9-5-11-33(27,28)29)8-3-6-22(7-4-10-32(24,25)26)34(30,31)14(20,21)12(15,16)13(17,18)19/h3-11H2,1-2H3,(H-,24,25,26,27,28,29)/p+1
InChIKeyLRXMWUGTUSKIRI-UHFFFAOYSA-O
XLogP1.43
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.56
LogP ≤ 51.43
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 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium (CID 139595961) is 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium is C[N+](C)(CCCN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)CCCS(=O)(=O)O.
What is the InChIKey of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is LRXMWUGTUSKIRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25F7N2O8S3/c1-23(2,9-5-11-33(27,28)29)8-3-6-22(7-4-10-32(24,25)26)34(30,31)14(20,21)12(15,16)13(17,18)19/h3-11H2,1-2H3,(H-,24,25,26,27,28,29)/p+1.
What are the key properties of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium?
3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 579.56 g/mol, XLogP of 1.43, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl(3-sulfopropyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 139595961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).