(3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone

C18H28NO+ — CID 123231649

IUPAC(3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone
SMILESCC1C2CCC(C2)C1C(=O)[N+]12CC3CCCC3C1C2C
InChIInChI=1S/C18H28NO/c1-10-12-6-7-13(8-12)16(10)18(20)19-9-14-4-3-5-15(14)17(19)11(19)2/h10-17H,3-9H2,1-2H3/q+1
InChIKeyLEQDLLZMQGQWPN-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.21
Rot. Bonds1

About (3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone

(3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone (PubChem CID 123231649) has the molecular formula C18H28NO+ and a molecular weight of 274.43 g/mol. Its IUPAC name is (3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone.

Molecular Properties

Compound Name(3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone
PubChem CID123231649
Molecular FormulaC18H28NO+
Molecular Weight274.43 g/mol
Exact Mass274.22
IUPAC Name(3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone
SMILESCC1C2CCC(C2)C1C(=O)[N+]12CC3CCCC3C1C2C
InChIInChI=1S/C18H28NO/c1-10-12-6-7-13(8-12)16(10)18(20)19-9-14-4-3-5-15(14)17(19)11(19)2/h10-17H,3-9H2,1-2H3/q+1
InChIKeyLEQDLLZMQGQWPN-UHFFFAOYSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone?
The IUPAC name of (3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone (CID 123231649) is (3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone.
What is the SMILES notation for (3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone?
The canonical SMILES for (3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone is CC1C2CCC(C2)C1C(=O)[N+]12CC3CCCC3C1C2C.
What is the InChIKey of (3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone?
The InChIKey is LEQDLLZMQGQWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28NO/c1-10-12-6-7-13(8-12)16(10)18(20)19-9-14-4-3-5-15(14)17(19)11(19)2/h10-17H,3-9H2,1-2H3/q+1.
What are the key properties of (3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone?
(3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone has a molecular weight of 274.43 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone is sourced from PubChem (CID 123231649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).