lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane

C16H23LiN2 — CID 10538640

IUPAClithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane
SMILESC[C@@H](c1[c-]cccc1)N1C[C@@H]2C[C@@H](CN(C)C2)C1.[Li+]
InChIInChI=1S/C16H23N2.Li/c1-13(16-6-4-3-5-7-16)18-11-14-8-15(12-18)10-17(2)9-14;/h3-6,13-15H,8-12H2,1-2H3;/q-1;+1/t13-,14-,15+;/m0./s1
InChIKeyWOYLWNDADPLJMW-UEHWSTJSSA-N
MW250.32 g/mol
LogP-0.56
Rot. Bonds2

About lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane

lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 10538640) has the molecular formula C16H23LiN2 and a molecular weight of 250.32 g/mol. Its IUPAC name is lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Namelithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane
PubChem CID10538640
Molecular FormulaC16H23LiN2
Molecular Weight250.32 g/mol
Exact Mass250.20
IUPAC Namelithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane
SMILESC[C@@H](c1[c-]cccc1)N1C[C@@H]2C[C@@H](CN(C)C2)C1.[Li+]
InChIInChI=1S/C16H23N2.Li/c1-13(16-6-4-3-5-7-16)18-11-14-8-15(12-18)10-17(2)9-14;/h3-6,13-15H,8-12H2,1-2H3;/q-1;+1/t13-,14-,15+;/m0./s1
InChIKeyWOYLWNDADPLJMW-UEHWSTJSSA-N
XLogP-0.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane (CID 10538640) is lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane is C[C@@H](c1[c-]cccc1)N1C[C@@H]2C[C@@H](CN(C)C2)C1.[Li+].
What is the InChIKey of lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is WOYLWNDADPLJMW-UEHWSTJSSA-N. The full InChI is InChI=1S/C16H23N2.Li/c1-13(16-6-4-3-5-7-16)18-11-14-8-15(12-18)10-17(2)9-14;/h3-6,13-15H,8-12H2,1-2H3;/q-1;+1/t13-,14-,15+;/m0./s1.
What are the key properties of lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane?
lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 250.32 g/mol, XLogP of -0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (1R,5S)-3-methyl-7-[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 10538640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).