lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine

C16H23LiN2 — CID 138967381

IUPAClithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine
SMILESCC(C)(C)/N=C/c1[c-]c(/C=N/C(C)(C)C)ccc1.[Li+]
InChIInChI=1S/C16H23N2.Li/c1-15(2,3)17-11-13-8-7-9-14(10-13)12-18-16(4,5)6;/h7-9,11-12H,1-6H3;/q-1;+1/b17-11+,18-12+;
InChIKeyOAYLMHPBQIIGDC-OYJDLGDISA-N
MW250.31 g/mol
LogP0.93
Rot. Bonds2

About lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine

lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine (PubChem CID 138967381) has the molecular formula C16H23LiN2 and a molecular weight of 250.31 g/mol. Its IUPAC name is lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine.

Molecular Properties

Compound Namelithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine
PubChem CID138967381
Molecular FormulaC16H23LiN2
Molecular Weight250.31 g/mol
Exact Mass250.20
IUPAC Namelithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine
SMILESCC(C)(C)/N=C/c1[c-]c(/C=N/C(C)(C)C)ccc1.[Li+]
InChIInChI=1S/C16H23N2.Li/c1-15(2,3)17-11-13-8-7-9-14(10-13)12-18-16(4,5)6;/h7-9,11-12H,1-6H3;/q-1;+1/b17-11+,18-12+;
InChIKeyOAYLMHPBQIIGDC-OYJDLGDISA-N
XLogP0.93
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine?
The IUPAC name of lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine (CID 138967381) is lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine.
What is the SMILES notation for lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine?
The canonical SMILES for lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine is CC(C)(C)/N=C/c1[c-]c(/C=N/C(C)(C)C)ccc1.[Li+].
What is the InChIKey of lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine?
The InChIKey is OAYLMHPBQIIGDC-OYJDLGDISA-N. The full InChI is InChI=1S/C16H23N2.Li/c1-15(2,3)17-11-13-8-7-9-14(10-13)12-18-16(4,5)6;/h7-9,11-12H,1-6H3;/q-1;+1/b17-11+,18-12+;.
What are the key properties of lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine?
lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine has a molecular weight of 250.31 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine is sourced from PubChem (CID 138967381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).