carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium

C18H16F21N2O3+ — CID 138394443

IUPACcarboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C18H15F21N2O3/c1-41(2,6-7(42)43)5-3-4-40-8(44)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h3-6H2,1-2H3,(H-,40,42,43,44)/p+1
InChIKeyLKAALQCVMWYDMN-UHFFFAOYSA-O
MW707.29 g/mol
LogP5.93
Rot. Bonds15

About carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium

carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium (PubChem CID 138394443) has the molecular formula C18H16F21N2O3+ and a molecular weight of 707.29 g/mol. Its IUPAC name is carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium
PubChem CID138394443
Molecular FormulaC18H16F21N2O3+
Molecular Weight707.29 g/mol
Exact Mass707.08
IUPAC Namecarboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C18H15F21N2O3/c1-41(2,6-7(42)43)5-3-4-40-8(44)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h3-6H2,1-2H3,(H-,40,42,43,44)/p+1
InChIKeyLKAALQCVMWYDMN-UHFFFAOYSA-O
XLogP5.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.29
LogP ≤ 55.93
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-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium?
The IUPAC name of carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium (CID 138394443) is carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium.
What is the SMILES notation for carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium?
The canonical SMILES for carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium is C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium?
The InChIKey is LKAALQCVMWYDMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15F21N2O3/c1-41(2,6-7(42)43)5-3-4-40-8(44)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h3-6H2,1-2H3,(H-,40,42,43,44)/p+1.
What are the key properties of carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium?
carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium has a molecular weight of 707.29 g/mol, XLogP of 5.93, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl]-dimethylazanium is sourced from PubChem (CID 138394443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).