6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione

C20H21ClN3O2+ — CID 54585855

IUPAC6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione
SMILESNc1ccc2c3c(cccc13)C(=O)N([C@H]1C[N+]3(CCl)CCC1CC3)C2=O
InChIInChI=1S/C20H20ClN3O2/c21-11-24-8-6-12(7-9-24)17(10-24)23-19(25)14-3-1-2-13-16(22)5-4-15(18(13)14)20(23)26/h1-5,12,17H,6-11H2,(H-,22,25,26)/p+1/t12?,17-,24?/m0/s1
InChIKeyZOQKKUXZHIYKSU-BYGMSLGZSA-O
MW370.86 g/mol
LogP2.82
Rot. Bonds2

About 6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione

6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 54585855) has the molecular formula C20H21ClN3O2+ and a molecular weight of 370.86 g/mol. Its IUPAC name is 6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID54585855
Molecular FormulaC20H21ClN3O2+
Molecular Weight370.86 g/mol
Exact Mass370.13
IUPAC Name6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione
SMILESNc1ccc2c3c(cccc13)C(=O)N([C@H]1C[N+]3(CCl)CCC1CC3)C2=O
InChIInChI=1S/C20H20ClN3O2/c21-11-24-8-6-12(7-9-24)17(10-24)23-19(25)14-3-1-2-13-16(22)5-4-15(18(13)14)20(23)26/h1-5,12,17H,6-11H2,(H-,22,25,26)/p+1/t12?,17-,24?/m0/s1
InChIKeyZOQKKUXZHIYKSU-BYGMSLGZSA-O
XLogP2.82
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione (CID 54585855) is 6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione is Nc1ccc2c3c(cccc13)C(=O)N([C@H]1C[N+]3(CCl)CCC1CC3)C2=O.
What is the InChIKey of 6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is ZOQKKUXZHIYKSU-BYGMSLGZSA-O. The full InChI is InChI=1S/C20H20ClN3O2/c21-11-24-8-6-12(7-9-24)17(10-24)23-19(25)14-3-1-2-13-16(22)5-4-15(18(13)14)20(23)26/h1-5,12,17H,6-11H2,(H-,22,25,26)/p+1/t12?,17-,24?/m0/s1.
What are the key properties of 6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione?
6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 370.86 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3R)-1-(chloromethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 54585855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).