(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide

C25H28BrNO3 — CID 10310821

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide
SMILESCCC1(C(=O)OC2CC3C=CC(C2)[N+]3(C)C)c2ccccc2Oc2ccccc21.[Br-]
InChIInChI=1S/C25H28NO3.BrH/c1-4-25(24(27)28-19-15-17-13-14-18(16-19)26(17,2)3)20-9-5-7-11-22(20)29-23-12-8-6-10-21(23)25;/h5-14,17-19H,4,15-16H2,1-3H3;1H/q+1;/p-1
InChIKeyHVNMIPQJCCQQLD-UHFFFAOYSA-M
MW470.41 g/mol
LogP1.58
Rot. Bonds3

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide (PubChem CID 10310821) has the molecular formula C25H28BrNO3 and a molecular weight of 470.41 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide
PubChem CID10310821
Molecular FormulaC25H28BrNO3
Molecular Weight470.41 g/mol
Exact Mass469.13
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide
SMILESCCC1(C(=O)OC2CC3C=CC(C2)[N+]3(C)C)c2ccccc2Oc2ccccc21.[Br-]
InChIInChI=1S/C25H28NO3.BrH/c1-4-25(24(27)28-19-15-17-13-14-18(16-19)26(17,2)3)20-9-5-7-11-22(20)29-23-12-8-6-10-21(23)25;/h5-14,17-19H,4,15-16H2,1-3H3;1H/q+1;/p-1
InChIKeyHVNMIPQJCCQQLD-UHFFFAOYSA-M
XLogP1.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide (CID 10310821) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide is CCC1(C(=O)OC2CC3C=CC(C2)[N+]3(C)C)c2ccccc2Oc2ccccc21.[Br-].
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide?
The InChIKey is HVNMIPQJCCQQLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28NO3.BrH/c1-4-25(24(27)28-19-15-17-13-14-18(16-19)26(17,2)3)20-9-5-7-11-22(20)29-23-12-8-6-10-21(23)25;/h5-14,17-19H,4,15-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide has a molecular weight of 470.41 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide is sourced from PubChem (CID 10310821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).