lithium 2-octylazepane

C14H28LiN — CID 87399886

IUPAClithium 2-octylazepane
SMILES[CH2-]CCCCCCCC1CCCCCN1.[Li+]
InChIInChI=1S/C14H28N.Li/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-15-14;/h14-15H,1-13H2;/q-1;+1
InChIKeyVQGZHQAIHBBBPA-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.09
Rot. Bonds7

About lithium 2-octylazepane

lithium 2-octylazepane (PubChem CID 87399886) has the molecular formula C14H28LiN and a molecular weight of 217.33 g/mol. Its IUPAC name is lithium 2-octylazepane.

Molecular Properties

Compound Namelithium 2-octylazepane
PubChem CID87399886
Molecular FormulaC14H28LiN
Molecular Weight217.33 g/mol
Exact Mass217.24
IUPAC Namelithium 2-octylazepane
SMILES[CH2-]CCCCCCCC1CCCCCN1.[Li+]
InChIInChI=1S/C14H28N.Li/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-15-14;/h14-15H,1-13H2;/q-1;+1
InChIKeyVQGZHQAIHBBBPA-UHFFFAOYSA-N
XLogP1.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

lithium 2-hexylazepane
CID 87399640
(2S)-2-[3-[(2S)-piperidin-2-yl]propyl]piperidine
CID 29416072
(2R)-2-[3-[(2R)-piperidin-2-yl]propyl]piperidine
CID 29416085
2-heptadecylazepane
CID 4009189
2-tetradecylpiperidine
CID 151771246
2-hept-6-enylpiperidine
CID 107010178
N-methyl-5-piperidin-2-ylpentan-1-amine
CID 166838615
1-(4-piperidin-2-ylbutyl)piperidine
CID 15057319
7-pyrrolidin-2-ylheptan-1-ol
CID 10330055
(2S)-2-hexylpyrrolidine
CID 7047826
N,N-dimethyl-4-piperidin-2-ylbutan-1-amine
CID 15057317
3-(azepan-2-yl)propanoic acid
CID 69475849

Frequently Asked Questions

What is the IUPAC name of lithium 2-octylazepane?
The IUPAC name of lithium 2-octylazepane (CID 87399886) is lithium 2-octylazepane.
What is the SMILES notation for lithium 2-octylazepane?
The canonical SMILES for lithium 2-octylazepane is [CH2-]CCCCCCCC1CCCCCN1.[Li+].
What is the InChIKey of lithium 2-octylazepane?
The InChIKey is VQGZHQAIHBBBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N.Li/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-15-14;/h14-15H,1-13H2;/q-1;+1.
What are the key properties of lithium 2-octylazepane?
lithium 2-octylazepane has a molecular weight of 217.33 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-octylazepane is sourced from PubChem (CID 87399886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).