lithium 2-hexylazepane

C12H24LiN — CID 87399640

IUPAClithium 2-hexylazepane
SMILES[CH2-]CCCCCC1CCCCCN1.[Li+]
InChIInChI=1S/C12H24N.Li/c1-2-3-4-6-9-12-10-7-5-8-11-13-12;/h12-13H,1-11H2;/q-1;+1
InChIKeyLGIACTMTFITYHV-UHFFFAOYSA-N
MW189.27 g/mol
LogP0.31
Rot. Bonds5

About lithium 2-hexylazepane

lithium 2-hexylazepane (PubChem CID 87399640) has the molecular formula C12H24LiN and a molecular weight of 189.27 g/mol. Its IUPAC name is lithium 2-hexylazepane.

Molecular Properties

Compound Namelithium 2-hexylazepane
PubChem CID87399640
Molecular FormulaC12H24LiN
Molecular Weight189.27 g/mol
Exact Mass189.21
IUPAC Namelithium 2-hexylazepane
SMILES[CH2-]CCCCCC1CCCCCN1.[Li+]
InChIInChI=1S/C12H24N.Li/c1-2-3-4-6-9-12-10-7-5-8-11-13-12;/h12-13H,1-11H2;/q-1;+1
InChIKeyLGIACTMTFITYHV-UHFFFAOYSA-N
XLogP0.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.27
LogP ≤ 50.31
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-octylazepane
CID 87399886
(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-hexylazepane?
The IUPAC name of lithium 2-hexylazepane (CID 87399640) is lithium 2-hexylazepane.
What is the SMILES notation for lithium 2-hexylazepane?
The canonical SMILES for lithium 2-hexylazepane is [CH2-]CCCCCC1CCCCCN1.[Li+].
What is the InChIKey of lithium 2-hexylazepane?
The InChIKey is LGIACTMTFITYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N.Li/c1-2-3-4-6-9-12-10-7-5-8-11-13-12;/h12-13H,1-11H2;/q-1;+1.
What are the key properties of lithium 2-hexylazepane?
lithium 2-hexylazepane has a molecular weight of 189.27 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-hexylazepane is sourced from PubChem (CID 87399640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).