carboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium

C16H16FN2O3+ — CID 20583963

IUPACcarboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium
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)/p+1
InChIKeyAUQWSQXLMAXVLO-UHFFFAOYSA-O
MW303.31 g/mol
LogP-0.41
Rot. Bonds6

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

carboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium (PubChem CID 20583963) has the molecular formula C16H16FN2O3+ and a molecular weight of 303.31 g/mol. Its IUPAC name is carboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium
PubChem CID20583963
Molecular FormulaC16H16FN2O3+
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namecarboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium
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)/p+1
InChIKeyAUQWSQXLMAXVLO-UHFFFAOYSA-O
XLogP-0.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 carboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium?
The IUPAC name of carboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium (CID 20583963) is carboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium.
What is the SMILES notation for carboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium?
The canonical SMILES for carboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium is C[N+](C)(CCCNC(=O)C#CC#CC#CC#CF)CC(=O)O.
What is the InChIKey of carboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium?
The InChIKey is AUQWSQXLMAXVLO-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of carboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium?
carboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium has a molecular weight of 303.31 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[3-(9-fluoronona-2,4,6,8-tetraynoylamino)propyl]-dimethylazanium is sourced from PubChem (CID 20583963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).