1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid

C17H28F2NO2+ — CID 151054672

IUPAC1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid
SMILESC[N+]1(CCCCCCCCCC(F)F)C=CC(C(=O)O)=CC1
InChIInChI=1S/C17H27F2NO2/c1-20(13-10-15(11-14-20)17(21)22)12-8-6-4-2-3-5-7-9-16(18)19/h10-11,13,16H,2-9,12,14H2,1H3/p+1
InChIKeyMEVYKOPIUKXYFH-UHFFFAOYSA-O
MW316.41 g/mol
LogP4.36
Rot. Bonds11

About 1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid

1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid (PubChem CID 151054672) has the molecular formula C17H28F2NO2+ and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid
PubChem CID151054672
Molecular FormulaC17H28F2NO2+
Molecular Weight316.41 g/mol
Exact Mass316.21
IUPAC Name1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid
SMILESC[N+]1(CCCCCCCCCC(F)F)C=CC(C(=O)O)=CC1
InChIInChI=1S/C17H27F2NO2/c1-20(13-10-15(11-14-20)17(21)22)12-8-6-4-2-3-5-7-9-16(18)19/h10-11,13,16H,2-9,12,14H2,1H3/p+1
InChIKeyMEVYKOPIUKXYFH-UHFFFAOYSA-O
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_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 1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid?
The IUPAC name of 1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid (CID 151054672) is 1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid is C[N+]1(CCCCCCCCCC(F)F)C=CC(C(=O)O)=CC1.
What is the InChIKey of 1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid?
The InChIKey is MEVYKOPIUKXYFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27F2NO2/c1-20(13-10-15(11-14-20)17(21)22)12-8-6-4-2-3-5-7-9-16(18)19/h10-11,13,16H,2-9,12,14H2,1H3/p+1.
What are the key properties of 1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid?
1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid has a molecular weight of 316.41 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,10-difluorodecyl)-1-methyl-2H-pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 151054672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).