11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

C21H14N+ — CID 15782478

IUPAC11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESc1ccc2c(c1)ccc1cc[n+]3ccc4ccccc4c3c12
InChIInChI=1S/C21H14N/c1-3-7-18-15(5-1)9-10-17-12-14-22-13-11-16-6-2-4-8-19(16)21(22)20(17)18/h1-14H/q+1
InChIKeySZBNTSUJKWFHBD-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.88
Rot. Bonds

About 11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (PubChem CID 15782478) has the molecular formula C21H14N+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
PubChem CID15782478
Molecular FormulaC21H14N+
Molecular Weight280.35 g/mol
Exact Mass280.11
IUPAC Name11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESc1ccc2c(c1)ccc1cc[n+]3ccc4ccccc4c3c12
InChIInChI=1S/C21H14N/c1-3-7-18-15(5-1)9-10-17-12-14-22-13-11-16-6-2-4-8-19(16)21(22)20(17)18/h1-14H/q+1
InChIKeySZBNTSUJKWFHBD-UHFFFAOYSA-N
XLogP4.88
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

14-azoniahexacyclo[12.12.0.02,11.03,8.017,26.019,24]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
CID 102373956
1-methylbenzo[a]quinolizin-5-ium
CID 14709339
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
benzo[c]phenanthrene;chrysene
CID 161372898
heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene
CID 59760658
phenanthrene;pyrene;triphenylene
CID 162115949
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
phenanthrene;phosphane
CID 161431298
phenanthrene;sulfane
CID 159172584
benzo[e]pyrene
CID 9128
hexahelicen-1-ol
CID 102137730
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904

Frequently Asked Questions

What is the IUPAC name of 11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The IUPAC name of 11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (CID 15782478) is 11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.
What is the SMILES notation for 11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The canonical SMILES for 11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is c1ccc2c(c1)ccc1cc[n+]3ccc4ccccc4c3c12.
What is the InChIKey of 11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The InChIKey is SZBNTSUJKWFHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N/c1-3-7-18-15(5-1)9-10-17-12-14-22-13-11-16-6-2-4-8-19(16)21(22)20(17)18/h1-14H/q+1.
What are the key properties of 11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene has a molecular weight of 280.35 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11-azoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 15782478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).