1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene

C13H23ClN+ — CID 154573996

IUPAC1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene
SMILESCC1=CC[N+]2(CCl)CC(C)C(C)(C)C1C2
InChIInChI=1S/C13H23ClN/c1-10-5-6-15(9-14)7-11(2)13(3,4)12(10)8-15/h5,11-12H,6-9H2,1-4H3/q+1
InChIKeyKQILQFBMWFJDDG-UHFFFAOYSA-N
MW228.79 g/mol
LogP3.25
Rot. Bonds1

About 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene

1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene (PubChem CID 154573996) has the molecular formula C13H23ClN+ and a molecular weight of 228.79 g/mol. Its IUPAC name is 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene.

Molecular Properties

Compound Name1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene
PubChem CID154573996
Molecular FormulaC13H23ClN+
Molecular Weight228.79 g/mol
Exact Mass228.15
IUPAC Name1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene
SMILESCC1=CC[N+]2(CCl)CC(C)C(C)(C)C1C2
InChIInChI=1S/C13H23ClN/c1-10-5-6-15(9-14)7-11(2)13(3,4)12(10)8-15/h5,11-12H,6-9H2,1-4H3/q+1
InChIKeyKQILQFBMWFJDDG-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.79
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4,6,6,7-Tetramethyl-1-azabicyclo[3.3.1]non-3-ene
CID 154573963
1-(Chloromethyl)-4,6,6,7-tetramethyl-1-azabicyclo-[3.3.1]non-3-enium chloride
CID 154573995
3,9-Dimethyl-3-azaspiro[5.5]undec-9-ene
CID 68012432
3,4,5-Trimethyl-1-azabicyclo[3.3.1]non-3-ene
CID 89670113
4-Methyl-1-azabicyclo[3.3.1]non-3-ene
CID 137457223
4-Tert-butyl-1-azabicyclo[3.3.1]non-3-ene
CID 140965519
4-Methyl-1-[(5-methylcyclohexen-1-yl)methyl]piperidine
CID 141852788
4-(2,3-dimethylbutan-2-yl)-1-methyl-3,6-dihydro-2H-pyridine
CID 142404018
4-Methyl-1-[(1-methylcyclohex-3-en-1-yl)methyl]piperidine
CID 143148509
1-Methyl-4-pent-2-en-2-yl-4-propylpiperidine
CID 143674679
2,4-Dimethyl-1-azabicyclo[3.3.1]non-3-ene
CID 144239482
4-[(4E)-2,3-dimethylhexa-1,4-dien-3-yl]-1-methylpiperidine
CID 156796855

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene?
The IUPAC name of 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene (CID 154573996) is 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene.
What is the SMILES notation for 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene?
The canonical SMILES for 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene is CC1=CC[N+]2(CCl)CC(C)C(C)(C)C1C2.
What is the InChIKey of 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene?
The InChIKey is KQILQFBMWFJDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN/c1-10-5-6-15(9-14)7-11(2)13(3,4)12(10)8-15/h5,11-12H,6-9H2,1-4H3/q+1.
What are the key properties of 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene?
1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene has a molecular weight of 228.79 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene is sourced from PubChem (CID 154573996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).