propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate

C24H20NO3+ — CID 71165337

IUPACpropyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate
SMILESCCCOC(=O)c1ccc2c3cccc4c3c([n+](C)c2c1)-c1ccccc1O4
InChIInChI=1S/C24H20NO3/c1-3-13-27-24(26)15-11-12-16-17-8-6-10-21-22(17)23(25(2)19(16)14-15)18-7-4-5-9-20(18)28-21/h4-12,14H,3,13H2,1-2H3/q+1
InChIKeyORKQFMCYSHZJGP-UHFFFAOYSA-N
MW370.43 g/mol
LogP5.16
Rot. Bonds3

About propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate

propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate (PubChem CID 71165337) has the molecular formula C24H20NO3+ and a molecular weight of 370.43 g/mol. Its IUPAC name is propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate.

Molecular Properties

Compound Namepropyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate
PubChem CID71165337
Molecular FormulaC24H20NO3+
Molecular Weight370.43 g/mol
Exact Mass370.14
IUPAC Namepropyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate
SMILESCCCOC(=O)c1ccc2c3cccc4c3c([n+](C)c2c1)-c1ccccc1O4
InChIInChI=1S/C24H20NO3/c1-3-13-27-24(26)15-11-12-16-17-8-6-10-21-22(17)23(25(2)19(16)14-15)18-7-4-5-9-20(18)28-21/h4-12,14H,3,13H2,1-2H3/q+1
InChIKeyORKQFMCYSHZJGP-UHFFFAOYSA-N
XLogP5.16
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate?
The IUPAC name of propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate (CID 71165337) is propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate.
What is the SMILES notation for propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate?
The canonical SMILES for propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate is CCCOC(=O)c1ccc2c3cccc4c3c([n+](C)c2c1)-c1ccccc1O4.
What is the InChIKey of propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate?
The InChIKey is ORKQFMCYSHZJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20NO3/c1-3-13-27-24(26)15-11-12-16-17-8-6-10-21-22(17)23(25(2)19(16)14-15)18-7-4-5-9-20(18)28-21/h4-12,14H,3,13H2,1-2H3/q+1.
What are the key properties of propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate?
propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene-17-carboxylate is sourced from PubChem (CID 71165337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).