azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate

C19H41NO3 — CID 141094810

IUPACazanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate
SMILESCCCCC(CCCC)(CCCC)[C@@](O)(CCCC)C(=O)[O-].[NH4+]
InChIInChI=1S/C19H38O3.H3N/c1-5-9-13-18(14-10-6-2,15-11-7-3)19(22,17(20)21)16-12-8-4;/h22H,5-16H2,1-4H3,(H,20,21);1H3/t19-;/m1./s1
InChIKeyLIEXTKMNNIKMCQ-FSRHSHDFSA-N
MW331.54 g/mol
LogP4.59
Rot. Bonds14

About azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate

azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate (PubChem CID 141094810) has the molecular formula C19H41NO3 and a molecular weight of 331.54 g/mol. Its IUPAC name is azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate.

Molecular Properties

Compound Nameazanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate
PubChem CID141094810
Molecular FormulaC19H41NO3
Molecular Weight331.54 g/mol
Exact Mass331.31
IUPAC Nameazanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate
SMILESCCCCC(CCCC)(CCCC)[C@@](O)(CCCC)C(=O)[O-].[NH4+]
InChIInChI=1S/C19H38O3.H3N/c1-5-9-13-18(14-10-6-2,15-11-7-3)19(22,17(20)21)16-12-8-4;/h22H,5-16H2,1-4H3,(H,20,21);1H3/t19-;/m1./s1
InChIKeyLIEXTKMNNIKMCQ-FSRHSHDFSA-N
XLogP4.59
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate
CID 164852725
2,2-dichlorohexanoate
CID 7157015
calcium bis(2,2-diethylhexanoate)
CID 88636538
bis(2,2-diethylhexanoate);nickel(2+)
CID 175572173
(2R)-2-ethyl-2-methylhexanoate
CID 86308625
silver 2-methyl-2-propylhexanoate
CID 175204967
calcium bis(2,2,3,3-tetrahydroxyoctadecanoate)
CID 141387936
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
calcium 2,2-didodecylpropanedioate
CID 153423845
dipotassium;2,2-dipentylpropanedioate
CID 139411547
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003

Frequently Asked Questions

What is the IUPAC name of azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate?
The IUPAC name of azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate (CID 141094810) is azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate.
What is the SMILES notation for azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate?
The canonical SMILES for azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate is CCCCC(CCCC)(CCCC)[C@@](O)(CCCC)C(=O)[O-].[NH4+].
What is the InChIKey of azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate?
The InChIKey is LIEXTKMNNIKMCQ-FSRHSHDFSA-N. The full InChI is InChI=1S/C19H38O3.H3N/c1-5-9-13-18(14-10-6-2,15-11-7-3)19(22,17(20)21)16-12-8-4;/h22H,5-16H2,1-4H3,(H,20,21);1H3/t19-;/m1./s1.
What are the key properties of azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate?
azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate has a molecular weight of 331.54 g/mol, XLogP of 4.59, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (2S)-2,3,3-tributyl-2-hydroxyheptanoate is sourced from PubChem (CID 141094810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).