22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene

C20H12N3S+ — CID 123867081

IUPAC22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene
SMILESc1cnc2c(c1)ncc1[n+]2Cc2cc3c(cc2-1)sc1ccccc13
InChIInChI=1S/C20H12N3S/c1-2-6-18-13(4-1)15-8-12-11-23-17(14(12)9-19(15)24-18)10-22-16-5-3-7-21-20(16)23/h1-10H,11H2/q+1
InChIKeyHEQNOZGWVOXECS-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.31
Rot. Bonds

About 22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene

22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene (PubChem CID 123867081) has the molecular formula C20H12N3S+ and a molecular weight of 326.40 g/mol. Its IUPAC name is 22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene
PubChem CID123867081
Molecular FormulaC20H12N3S+
Molecular Weight326.40 g/mol
Exact Mass326.07
IUPAC Name22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene
SMILESc1cnc2c(c1)ncc1[n+]2Cc2cc3c(cc2-1)sc1ccccc13
InChIInChI=1S/C20H12N3S/c1-2-6-18-13(4-1)15-8-12-11-23-17(14(12)9-19(15)24-18)10-22-16-5-3-7-21-20(16)23/h1-10H,11H2/q+1
InChIKeyHEQNOZGWVOXECS-UHFFFAOYSA-N
XLogP4.31
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

17-oxa-4,9-diaza-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2,4,6,8,10,14,16(24),18,20,22-undecaene
CID 123487898
10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene
CID 70846389
3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)quinoline;dihydrate
CID 144508583
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
23-thia-3-azahexacyclo[12.11.0.02,11.04,9.016,24.017,22]pentacosa-1(25),2,4,6,8,10,14,16(24),17,19,21-undecaene-10-carboxylic acid
CID 15713947
[1]benzothiolo[3,2-b]pyridine
CID 174218515
1-methyl-6-(2-methyldibenzothiophen-3-yl)pyrimidin-1-ium
CID 123266366
26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
CID 163503874
11-fluoren-9-ylidenefluoreno[3,2-b][1]benzothiole
CID 134951184
3-(4-dibenzothiophen-2-ylphenyl)-7-(4-fluorophenyl)quinoline
CID 169293677
dibenzothiophene;methane
CID 162233710
11-thianonacyclo[25.11.0.02,14.04,12.05,10.015,20.021,26.029,37.031,36]octatriaconta-1(27),2(14),3,5,7,9,12,15,17,19,21,23,25,28,31,33,35,37-octadecaene
CID 118655955

Frequently Asked Questions

What is the IUPAC name of 22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene?
The IUPAC name of 22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene (CID 123867081) is 22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene?
The canonical SMILES for 22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene is c1cnc2c(c1)ncc1[n+]2Cc2cc3c(cc2-1)sc1ccccc13.
What is the InChIKey of 22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene?
The InChIKey is HEQNOZGWVOXECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N3S/c1-2-6-18-13(4-1)15-8-12-11-23-17(14(12)9-19(15)24-18)10-22-16-5-3-7-21-20(16)23/h1-10H,11H2/q+1.
What are the key properties of 22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene?
22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene has a molecular weight of 326.40 g/mol, XLogP of 4.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-thia-4,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2,4,6,8,10,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 123867081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).