ethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide

C18H14BrNO3S — CID 139600055

IUPACethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide
SMILESCCOC(=O)c1cc2cc3scc(-c4ccccc4)[n+]3cc2o1.[Br-]
InChIInChI=1S/C18H14NO3S.BrH/c1-2-21-18(20)15-8-13-9-17-19(10-16(13)22-15)14(11-23-17)12-6-4-3-5-7-12;/h3-11H,2H2,1H3;1H/q+1;/p-1
InChIKeyHJECXVAXSQEFGE-UHFFFAOYSA-M
MW404.29 g/mol
LogP1.08
Rot. Bonds3

About ethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide

ethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide (PubChem CID 139600055) has the molecular formula C18H14BrNO3S and a molecular weight of 404.29 g/mol. Its IUPAC name is ethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide.

Molecular Properties

Compound Nameethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide
PubChem CID139600055
Molecular FormulaC18H14BrNO3S
Molecular Weight404.29 g/mol
Exact Mass402.99
IUPAC Nameethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide
SMILESCCOC(=O)c1cc2cc3scc(-c4ccccc4)[n+]3cc2o1.[Br-]
InChIInChI=1S/C18H14NO3S.BrH/c1-2-21-18(20)15-8-13-9-17-19(10-16(13)22-15)14(11-23-17)12-6-4-3-5-7-12;/h3-11H,2H2,1H3;1H/q+1;/p-1
InChIKeyHJECXVAXSQEFGE-UHFFFAOYSA-M
XLogP1.08
TPSA43.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide?
The IUPAC name of ethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide (CID 139600055) is ethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide.
What is the SMILES notation for ethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide?
The canonical SMILES for ethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide is CCOC(=O)c1cc2cc3scc(-c4ccccc4)[n+]3cc2o1.[Br-].
What is the InChIKey of ethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide?
The InChIKey is HJECXVAXSQEFGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14NO3S.BrH/c1-2-21-18(20)15-8-13-9-17-19(10-16(13)22-15)14(11-23-17)12-6-4-3-5-7-12;/h3-11H,2H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide?
ethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide has a molecular weight of 404.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-phenyl-4-oxa-10-thia-1-azoniatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene-5-carboxylate bromide is sourced from PubChem (CID 139600055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).