6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium

C12H25F3N3O3+ — CID 174851283

IUPAC6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium
SMILESC[N+](C)(C)C.NCCCCC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3.C4H12N/c9-8(10,11)7(16)13-5(6(14)15)3-1-2-4-12;1-5(2,3)4/h5H,1-4,12H2,(H,13,16)(H,14,15);1-4H3/q;+1
InChIKeyPLROOELQJNSLJD-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.57
Rot. Bonds6

About 6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium

6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium (PubChem CID 174851283) has the molecular formula C12H25F3N3O3+ and a molecular weight of 316.34 g/mol. Its IUPAC name is 6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium.

Molecular Properties

Compound Name6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium
PubChem CID174851283
Molecular FormulaC12H25F3N3O3+
Molecular Weight316.34 g/mol
Exact Mass316.18
IUPAC Name6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium
SMILESC[N+](C)(C)C.NCCCCC(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3.C4H12N/c9-8(10,11)7(16)13-5(6(14)15)3-1-2-4-12;1-5(2,3)4/h5H,1-4,12H2,(H,13,16)(H,14,15);1-4H3/q;+1
InChIKeyPLROOELQJNSLJD-UHFFFAOYSA-N
XLogP0.57
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.57
H-Bond Donors ≤ 53
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'}

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Related Compounds

lithium;(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;hydride
CID 174851964
sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 141479931
(2S)-6-amino-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid
CID 175821686
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
6-amino-2-(2-oxopropanoylamino)hexanoic acid
CID 87246065
(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 11271129
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411
(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
CID 166492381
2-acetamido-6-aminohexanoic acid;2-aminoacetic acid
CID 174935142
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium?
The IUPAC name of 6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium (CID 174851283) is 6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium.
What is the SMILES notation for 6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium?
The canonical SMILES for 6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium is C[N+](C)(C)C.NCCCCC(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium?
The InChIKey is PLROOELQJNSLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3.C4H12N/c9-8(10,11)7(16)13-5(6(14)15)3-1-2-4-12;1-5(2,3)4/h5H,1-4,12H2,(H,13,16)(H,14,15);1-4H3/q;+1.
What are the key properties of 6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium?
6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium has a molecular weight of 316.34 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;tetramethylazanium is sourced from PubChem (CID 174851283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).