(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate

C21H26NO2+ — CID 2886273

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C[n+]1cccc3ccccc31)C2
InChIInChI=1S/C21H26NO2/c1-20(2)16-10-11-21(20,3)18(13-16)24-19(23)14-22-12-6-8-15-7-4-5-9-17(15)22/h4-9,12,16,18H,10-11,13-14H2,1-3H3/q+1
InChIKeyLCEPHTAMDNHLQC-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.89
Rot. Bonds3

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate (PubChem CID 2886273) has the molecular formula C21H26NO2+ and a molecular weight of 324.44 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate
PubChem CID2886273
Molecular FormulaC21H26NO2+
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C[n+]1cccc3ccccc31)C2
InChIInChI=1S/C21H26NO2/c1-20(2)16-10-11-21(20,3)18(13-16)24-19(23)14-22-12-6-8-15-7-4-5-9-17(15)22/h4-9,12,16,18H,10-11,13-14H2,1-3H3/q+1
InChIKeyLCEPHTAMDNHLQC-UHFFFAOYSA-N
XLogP3.89
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate (CID 2886273) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate is CC1(C)C2CCC1(C)C(OC(=O)C[n+]1cccc3ccccc31)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate?
The InChIKey is LCEPHTAMDNHLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO2/c1-20(2)16-10-11-21(20,3)18(13-16)24-19(23)14-22-12-6-8-15-7-4-5-9-17(15)22/h4-9,12,16,18H,10-11,13-14H2,1-3H3/q+1.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate has a molecular weight of 324.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-quinolin-1-ium-1-ylacetate is sourced from PubChem (CID 2886273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).