carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium

C14H16F13N2O3+ — CID 138394439

IUPACcarboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C14H15F13N2O3/c1-29(2,6-7(30)31)5-3-4-28-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6H2,1-2H3,(H-,28,30,31,32)/p+1
InChIKeyZLXHLIZSFKQSIT-UHFFFAOYSA-O
MW507.27 g/mol
LogP3.39
Rot. Bonds11

About carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium

carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium (PubChem CID 138394439) has the molecular formula C14H16F13N2O3+ and a molecular weight of 507.27 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium
PubChem CID138394439
Molecular FormulaC14H16F13N2O3+
Molecular Weight507.27 g/mol
Exact Mass507.09
IUPAC Namecarboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C14H15F13N2O3/c1-29(2,6-7(30)31)5-3-4-28-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6H2,1-2H3,(H-,28,30,31,32)/p+1
InChIKeyZLXHLIZSFKQSIT-UHFFFAOYSA-O
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.27
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium (CID 138394439) is carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium is C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium?
The InChIKey is ZLXHLIZSFKQSIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15F13N2O3/c1-29(2,6-7(30)31)5-3-4-28-8(32)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3-6H2,1-2H3,(H-,28,30,31,32)/p+1.
What are the key properties of carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium?
carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium has a molecular weight of 507.27 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)propyl]azanium is sourced from PubChem (CID 138394439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).