11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene

C15H9N2OS+ — CID 159405624

IUPAC11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
SMILESc1ccc2c(c1)C[n+]1c-2oc2c3ccncc3sc21
InChIInChI=1S/C15H9N2OS/c1-2-4-10-9(3-1)8-17-14(10)18-13-11-5-6-16-7-12(11)19-15(13)17/h1-7H,8H2/q+1
InChIKeyCNAQSHYKSVODLO-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.36
Rot. Bonds

About 11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene

11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene (PubChem CID 159405624) has the molecular formula C15H9N2OS+ and a molecular weight of 265.32 g/mol. Its IUPAC name is 11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene.

Molecular Properties

Compound Name11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
PubChem CID159405624
Molecular FormulaC15H9N2OS+
Molecular Weight265.32 g/mol
Exact Mass265.04
IUPAC Name11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
SMILESc1ccc2c(c1)C[n+]1c-2oc2c3ccncc3sc21
InChIInChI=1S/C15H9N2OS/c1-2-4-10-9(3-1)8-17-14(10)18-13-11-5-6-16-7-12(11)19-15(13)17/h1-7H,8H2/q+1
InChIKeyCNAQSHYKSVODLO-UHFFFAOYSA-N
XLogP3.36
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,11-dioxa-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3,11-diphenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;3-methyl-11-phenyl-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-oxa-3-thia-7-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene;11-phenyl-3-(trideuteriomethyl)-3,7,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 158774709
3,11-dithia-6,14-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 159095265
11-oxa-9-thia-5,15-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 159515079
11-oxa-6,9-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene
CID 158224774
3-phenyl-11-oxa-3,7,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 157079053
17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 156501515
3,11-dioxa-6,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 159831093
11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
CID 159969889
3-methyl-11-oxa-3,8-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 158764560
3-phenyl-11-oxa-3,8-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 158764561
6-tetraphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 137067026
9,11-dioxa-5,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 161158870

Frequently Asked Questions

What is the IUPAC name of 11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?
The IUPAC name of 11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene (CID 159405624) is 11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene.
What is the SMILES notation for 11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?
The canonical SMILES for 11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene is c1ccc2c(c1)C[n+]1c-2oc2c3ccncc3sc21.
What is the InChIKey of 11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?
The InChIKey is CNAQSHYKSVODLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N2OS/c1-2-4-10-9(3-1)8-17-14(10)18-13-11-5-6-16-7-12(11)19-15(13)17/h1-7H,8H2/q+1.
What are the key properties of 11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?
11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene has a molecular weight of 265.32 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxa-3-thia-6-aza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene is sourced from PubChem (CID 159405624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).