2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate

C16H15FN2O3 — CID 20583962

IUPAC2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCCNC(=O)C#CC#CC#CC#CF)CC(=O)[O-]
InChIInChI=1S/C16H15FN2O3/c1-19(2,14-16(21)22)13-9-12-18-15(20)10-7-5-3-4-6-8-11-17/h9,12-14H2,1-2H3,(H-,18,20,21,22)
InChIKeyAUQWSQXLMAXVLO-UHFFFAOYSA-N
MW302.31 g/mol
LogP-1.74
Rot. Bonds6

About 2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate

2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate (PubChem CID 20583962) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate
PubChem CID20583962
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCCNC(=O)C#CC#CC#CC#CF)CC(=O)[O-]
InChIInChI=1S/C16H15FN2O3/c1-19(2,14-16(21)22)13-9-12-18-15(20)10-7-5-3-4-6-8-11-17/h9,12-14H2,1-2H3,(H-,18,20,21,22)
InChIKeyAUQWSQXLMAXVLO-UHFFFAOYSA-N
XLogP-1.74
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate (CID 20583962) is 2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate is C[N+](C)(CCCNC(=O)C#CC#CC#CC#CF)CC(=O)[O-].
What is the InChIKey of 2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate?
The InChIKey is AUQWSQXLMAXVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c1-19(2,14-16(21)22)13-9-12-18-15(20)10-7-5-3-4-6-8-11-17/h9,12-14H2,1-2H3,(H-,18,20,21,22).
What are the key properties of 2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate?
2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate has a molecular weight of 302.31 g/mol, XLogP of -1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 20583962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).