(2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium

C14H28NO+ — CID 71370035

IUPAC(2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium
SMILESCCCCCC#CC(C(C)(C)O)[N+](C)(C)C
InChIInChI=1S/C14H28NO/c1-7-8-9-10-11-12-13(14(2,3)16)15(4,5)6/h13,16H,7-10H2,1-6H3/q+1
InChIKeySDNCWKCDWRYSNX-UHFFFAOYSA-N
MW226.38 g/mol
LogP2.42
Rot. Bonds5

About (2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium

(2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium (PubChem CID 71370035) has the molecular formula C14H28NO+ and a molecular weight of 226.38 g/mol. Its IUPAC name is (2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium
PubChem CID71370035
Molecular FormulaC14H28NO+
Molecular Weight226.38 g/mol
Exact Mass226.22
IUPAC Name(2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium
SMILESCCCCCC#CC(C(C)(C)O)[N+](C)(C)C
InChIInChI=1S/C14H28NO/c1-7-8-9-10-11-12-13(14(2,3)16)15(4,5)6/h13,16H,7-10H2,1-6H3/q+1
InChIKeySDNCWKCDWRYSNX-UHFFFAOYSA-N
XLogP2.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 52.42
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylheptadec-4-yn-3-ol
CID 177304706
(2R)-dec-3-yn-2-ol
CID 129384454
(2S)-heptadec-3-yn-2-ol
CID 58473313
tetracos-13-yn-12-ol
CID 169488986
heptacos-10-yn-9-ol
CID 11058298
non-3-yne-1,2-diol
CID 72760493
non-3-yn-2-amine
CID 85230211
1,1,1-trifluoro-2-methylnon-3-yne
CID 169126016
6-methyltridec-7-yn-6-ol
CID 10353086
nonadeca-1,4,6-triyn-3-ol
CID 138979996
7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
henicos-8-yne
CID 22224321

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium?
The IUPAC name of (2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium (CID 71370035) is (2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium.
What is the SMILES notation for (2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium?
The canonical SMILES for (2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium is CCCCCC#CC(C(C)(C)O)[N+](C)(C)C.
What is the InChIKey of (2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium?
The InChIKey is SDNCWKCDWRYSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NO/c1-7-8-9-10-11-12-13(14(2,3)16)15(4,5)6/h13,16H,7-10H2,1-6H3/q+1.
What are the key properties of (2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium?
(2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium has a molecular weight of 226.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methyldec-4-yn-3-yl)-trimethylazanium is sourced from PubChem (CID 71370035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).