(3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane

C24H26N+ — CID 135021452

IUPAC(3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane
SMILESC=C[C@H]1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2
InChIInChI=1S/C24H26N/c1-2-18-16-25(13-11-19(18)12-14-25)17-24-22-9-5-3-7-20(22)15-21-8-4-6-10-23(21)24/h2-10,15,18-19H,1,11-14,16-17H2/q+1/t18-,19?,25?/m0/s1
InChIKeyAETJNXRZZDHSHL-ONSGGECDSA-N
MW328.48 g/mol
LogP5.54
Rot. Bonds3

About (3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane

(3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane (PubChem CID 135021452) has the molecular formula C24H26N+ and a molecular weight of 328.48 g/mol. Its IUPAC name is (3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane
PubChem CID135021452
Molecular FormulaC24H26N+
Molecular Weight328.48 g/mol
Exact Mass328.21
IUPAC Name(3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane
SMILESC=C[C@H]1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2
InChIInChI=1S/C24H26N/c1-2-18-16-25(13-11-19(18)12-14-25)17-24-22-9-5-3-7-20(22)15-21-8-4-6-10-23(21)24/h2-10,15,18-19H,1,11-14,16-17H2/q+1/t18-,19?,25?/m0/s1
InChIKeyAETJNXRZZDHSHL-ONSGGECDSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of (3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane (CID 135021452) is (3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane is C=C[C@H]1C[N+]2(Cc3c4ccccc4cc4ccccc34)CCC1CC2.
What is the InChIKey of (3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane?
The InChIKey is AETJNXRZZDHSHL-ONSGGECDSA-N. The full InChI is InChI=1S/C24H26N/c1-2-18-16-25(13-11-19(18)12-14-25)17-24-22-9-5-3-7-20(22)15-21-8-4-6-10-23(21)24/h2-10,15,18-19H,1,11-14,16-17H2/q+1/t18-,19?,25?/m0/s1.
What are the key properties of (3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane?
(3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane has a molecular weight of 328.48 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(anthracen-9-ylmethyl)-3-ethenyl-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 135021452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).