6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate

C17H21F2NO2 — CID 172819480

IUPAC6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate
SMILESCC1=[N+](CCCCCC(=O)[O-])c2cc(F)cc(F)c2C1(C)C
InChIInChI=1S/C17H21F2NO2/c1-11-17(2,3)16-13(19)9-12(18)10-14(16)20(11)8-6-4-5-7-15(21)22/h9-10H,4-8H2,1-3H3
InChIKeyUAJYRIHLNYVXTA-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.67
Rot. Bonds6

About 6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate

6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate (PubChem CID 172819480) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is 6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate.

Molecular Properties

Compound Name6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate
PubChem CID172819480
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Name6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate
SMILESCC1=[N+](CCCCCC(=O)[O-])c2cc(F)cc(F)c2C1(C)C
InChIInChI=1S/C17H21F2NO2/c1-11-17(2,3)16-13(19)9-12(18)10-14(16)20(11)8-6-4-5-7-15(21)22/h9-10H,4-8H2,1-3H3
InChIKeyUAJYRIHLNYVXTA-UHFFFAOYSA-N
XLogP2.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
5-(1,1,2-trimethyl-7-sulfobenzo[e]indol-3-ium-3-yl)pentanoic acid
CID 86635535
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
6-(5-ethyl-2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid
CID 58152995
methyl 5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentanoate bromide
CID 53259232
tridecanedioate
CID 6994474
6-[4,6-difluoro-2-[5-[6-fluoro-3-methyl-1,3-bis(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 73173852
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hex-5-enoate
CID 172822368
4-[(3-fluorophenyl)methyl-methylazaniumyl]butanoate
CID 28942719
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate?
The IUPAC name of 6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate (CID 172819480) is 6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate.
What is the SMILES notation for 6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate?
The canonical SMILES for 6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate is CC1=[N+](CCCCCC(=O)[O-])c2cc(F)cc(F)c2C1(C)C.
What is the InChIKey of 6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate?
The InChIKey is UAJYRIHLNYVXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-11-17(2,3)16-13(19)9-12(18)10-14(16)20(11)8-6-4-5-7-15(21)22/h9-10H,4-8H2,1-3H3.
What are the key properties of 6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate?
6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate has a molecular weight of 309.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-difluoro-2,3,3-trimethylindol-1-ium-1-yl)hexanoate is sourced from PubChem (CID 172819480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).