2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid

C18H17F9NO2+ — CID 162536009

IUPAC2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid
SMILESCC1=[N+](C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F)c2ccc(C(=O)O)cc2C1(C)C
InChIInChI=1S/C18H16F9NO2/c1-9-14(2,3)11-8-10(13(29)30)4-5-12(11)28(9)18(26,27)17(24,25)15(19,20)6-7-16(21,22)23/h4-5,8H,6-7H2,1-3H3/p+1
InChIKeyVPJKFABWFVJHJO-UHFFFAOYSA-O
MW450.32 g/mol
LogP5.99
Rot. Bonds6

About 2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid

2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid (PubChem CID 162536009) has the molecular formula C18H17F9NO2+ and a molecular weight of 450.32 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid
PubChem CID162536009
Molecular FormulaC18H17F9NO2+
Molecular Weight450.32 g/mol
Exact Mass450.11
IUPAC Name2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid
SMILESCC1=[N+](C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F)c2ccc(C(=O)O)cc2C1(C)C
InChIInChI=1S/C18H16F9NO2/c1-9-14(2,3)11-8-10(13(29)30)4-5-12(11)28(9)18(26,27)17(24,25)15(19,20)6-7-16(21,22)23/h4-5,8H,6-7H2,1-3H3/p+1
InChIKeyVPJKFABWFVJHJO-UHFFFAOYSA-O
XLogP5.99
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.32
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid?
The IUPAC name of 2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid (CID 162536009) is 2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid.
What is the SMILES notation for 2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid?
The canonical SMILES for 2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid is CC1=[N+](C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F)c2ccc(C(=O)O)cc2C1(C)C.
What is the InChIKey of 2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid?
The InChIKey is VPJKFABWFVJHJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16F9NO2/c1-9-14(2,3)11-8-10(13(29)30)4-5-12(11)28(9)18(26,27)17(24,25)15(19,20)6-7-16(21,22)23/h4-5,8H,6-7H2,1-3H3/p+1.
What are the key properties of 2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid?
2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid has a molecular weight of 450.32 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-(1,1,2,2,3,3,6,6,6-nonafluorohexyl)indol-1-ium-5-carboxylic acid is sourced from PubChem (CID 162536009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).