9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C19H12NS+ — CID 4023684

IUPAC9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2ccc2sc3ccccc3[n+]21
InChIInChI=1S/C19H12NS/c1-2-6-14-13(5-1)9-11-16-15(14)10-12-19-20(16)17-7-3-4-8-18(17)21-19/h1-12H/q+1
InChIKeyZUEIVLCPSHAHSL-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.95
Rot. Bonds

About 9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 4023684) has the molecular formula C19H12NS+ and a molecular weight of 286.38 g/mol. Its IUPAC name is 9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
PubChem CID4023684
Molecular FormulaC19H12NS+
Molecular Weight286.38 g/mol
Exact Mass286.07
IUPAC Name9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2ccc2sc3ccccc3[n+]21
InChIInChI=1S/C19H12NS/c1-2-6-14-13(5-1)9-11-16-15(14)10-12-19-20(16)17-7-3-4-8-18(17)21-19/h1-12H/q+1
InChIKeyZUEIVLCPSHAHSL-UHFFFAOYSA-N
XLogP4.95
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The IUPAC name of 9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 4023684) is 9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The canonical SMILES for 9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc2c(c1)ccc1c2ccc2sc3ccccc3[n+]21.
What is the InChIKey of 9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
The InChIKey is ZUEIVLCPSHAHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12NS/c1-2-6-14-13(5-1)9-11-16-15(14)10-12-19-20(16)17-7-3-4-8-18(17)21-19/h1-12H/q+1.
What are the key properties of 9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?
9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 286.38 g/mol, XLogP of 4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 4023684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).