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

C16H16F17N2O3+ — CID 138394441

IUPACcarboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)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)F)CC(=O)O
InChIInChI=1S/C16H15F17N2O3/c1-35(2,6-7(36)37)5-3-4-34-8(38)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H2,1-2H3,(H-,34,36,37,38)/p+1
InChIKeyBVWINCKFYGZCTM-UHFFFAOYSA-O
MW607.28 g/mol
LogP4.66
Rot. Bonds13

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

carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium (PubChem CID 138394441) has the molecular formula C16H16F17N2O3+ and a molecular weight of 607.28 g/mol. Its IUPAC name is carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium
PubChem CID138394441
Molecular FormulaC16H16F17N2O3+
Molecular Weight607.28 g/mol
Exact Mass607.09
IUPAC Namecarboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)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)F)CC(=O)O
InChIInChI=1S/C16H15F17N2O3/c1-35(2,6-7(36)37)5-3-4-34-8(38)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H2,1-2H3,(H-,34,36,37,38)/p+1
InChIKeyBVWINCKFYGZCTM-UHFFFAOYSA-O
XLogP4.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.28
LogP ≤ 54.66
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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium?
The IUPAC name of carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium (CID 138394441) is carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium.
What is the SMILES notation for carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium?
The canonical SMILES for carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)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)F)CC(=O)O.
What is the InChIKey of carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium?
The InChIKey is BVWINCKFYGZCTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15F17N2O3/c1-35(2,6-7(36)37)5-3-4-34-8(38)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3-6H2,1-2H3,(H-,34,36,37,38)/p+1.
What are the key properties of carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium?
carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium has a molecular weight of 607.28 g/mol, XLogP of 4.66, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)propyl]-dimethylazanium is sourced from PubChem (CID 138394441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).