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

C13H23Cl2N — CID 154573995

IUPAC1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene chloride
SMILESCC1=CC[N+]2(CCl)CC(C)C(C)(C)C1C2.[Cl-]
InChIInChI=1S/C13H23ClN.ClH/c1-10-5-6-15(9-14)7-11(2)13(3,4)12(10)8-15;/h5,11-12H,6-9H2,1-4H3;1H/q+1;/p-1
InChIKeyCBRPFABXBUMPBJ-UHFFFAOYSA-M
MW264.24 g/mol
LogP0.26
Rot. Bonds1

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

1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene chloride (PubChem CID 154573995) has the molecular formula C13H23Cl2N and a molecular weight of 264.24 g/mol. Its IUPAC name is 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene chloride.

Molecular Properties

Compound Name1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene chloride
PubChem CID154573995
Molecular FormulaC13H23Cl2N
Molecular Weight264.24 g/mol
Exact Mass263.12
IUPAC Name1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene chloride
SMILESCC1=CC[N+]2(CCl)CC(C)C(C)(C)C1C2.[Cl-]
InChIInChI=1S/C13H23ClN.ClH/c1-10-5-6-15(9-14)7-11(2)13(3,4)12(10)8-15;/h5,11-12H,6-9H2,1-4H3;1H/q+1;/p-1
InChIKeyCBRPFABXBUMPBJ-UHFFFAOYSA-M
XLogP0.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.26
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6,6,7-Tetramethyl-1-azabicyclo[3.3.1]non-3-ene
CID 154573963
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-(2,3-dimethylbutan-2-yl)-1-methyl-3,6-dihydro-2H-pyridine
CID 142404018
4-[(4E)-2,3-dimethylhexa-1,4-dien-3-yl]-1-methylpiperidine
CID 156796855
3,6,6-Trimethyl-1-azabicyclo[3.3.1]non-4-ene
CID 170130513
4,5,6,6-Tetramethyl-1-azabicyclo[3.3.1]non-3-ene
CID 12223238
4,4,6-Trimethyl-1-azabicyclo[3.3.1]non-6-ene
CID 12223242
5,6,6-Trimethyl-1-azabicyclo[3.3.1]non-3-ene
CID 12274656
1-(Chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene
CID 154573996
(8aS)-2,5,5,6,8a-pentamethyl-3,4,4a,8-tetrahydro-1H-isoquinoline
CID 159535362
1,4,8-Trimethyl-8-azaspiro[4.5]dec-3-ene
CID 177162755

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene chloride?
The IUPAC name of 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene chloride (CID 154573995) is 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene chloride.
What is the SMILES notation for 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene chloride?
The canonical SMILES for 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene chloride is CC1=CC[N+]2(CCl)CC(C)C(C)(C)C1C2.[Cl-].
What is the InChIKey of 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene chloride?
The InChIKey is CBRPFABXBUMPBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23ClN.ClH/c1-10-5-6-15(9-14)7-11(2)13(3,4)12(10)8-15;/h5,11-12H,6-9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene chloride?
1-(chloromethyl)-4,6,6,7-tetramethyl-1-azoniabicyclo[3.3.1]non-3-ene chloride has a molecular weight of 264.24 g/mol, XLogP of 0.26, 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 chloride is sourced from PubChem (CID 154573995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).