CID 88794649

C21H28NO2+ — CID 88794649

IUPAC—
SMILESC=CC[C+]1CC[C@]2(c3cccc(OC(C)=O)c3)CCCC[C@H]2NC1
InChIInChI=1S/C21H28NO2/c1-3-7-17-11-13-21(12-5-4-10-20(21)22-15-17)18-8-6-9-19(14-18)24-16(2)23/h3,6,8-9,14,20,22H,1,4-5,7,10-13,15H2,2H3/q+1/t20-,21+/m1/s1
InChIKeyGWTHPPVAEOGRSL-RTWAWAEBSA-N
MW326.46 g/mol
LogP4.33
Rot. Bonds4

About CID 88794649

CID 88794649 (PubChem CID 88794649) has the molecular formula C21H28NO2+ and a molecular weight of 326.46 g/mol.

Molecular Properties

Compound NameCID 88794649
PubChem CID88794649
Molecular FormulaC21H28NO2+
Molecular Weight326.46 g/mol
Exact Mass326.21
IUPAC Name—
SMILESC=CC[C+]1CC[C@]2(c3cccc(OC(C)=O)c3)CCCC[C@H]2NC1
InChIInChI=1S/C21H28NO2/c1-3-7-17-11-13-21(12-5-4-10-20(21)22-15-17)18-8-6-9-19(14-18)24-16(2)23/h3,6,8-9,14,20,22H,1,4-5,7,10-13,15H2,2H3/q+1/t20-,21+/m1/s1
InChIKeyGWTHPPVAEOGRSL-RTWAWAEBSA-N
XLogP4.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88794649?
The IUPAC name of CID 88794649 (CID 88794649) is not available.
What is the SMILES notation for CID 88794649?
The canonical SMILES for CID 88794649 is C=CC[C+]1CC[C@]2(c3cccc(OC(C)=O)c3)CCCC[C@H]2NC1.
What is the InChIKey of CID 88794649?
The InChIKey is GWTHPPVAEOGRSL-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H28NO2/c1-3-7-17-11-13-21(12-5-4-10-20(21)22-15-17)18-8-6-9-19(14-18)24-16(2)23/h3,6,8-9,14,20,22H,1,4-5,7,10-13,15H2,2H3/q+1/t20-,21+/m1/s1.
What are the key properties of CID 88794649?
CID 88794649 has a molecular weight of 326.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88794649 is sourced from PubChem (CID 88794649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).