4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide

C20H14IN2+ — CID 54611068

IUPAC4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide
SMILES[I-].c1cc[n+]2cc3c(ccc4cc5cccc[n+]5cc43)cc2c1
InChIInChI=1S/C20H14N2.HI/c1-3-9-21-13-19-15(11-17(21)5-1)7-8-16-12-18-6-2-4-10-22(18)14-20(16)19;/h1-14H;1H/q+2;/p-1
InChIKeyKSAQGAPMIODXEN-UHFFFAOYSA-M
MW409.25 g/mol
LogP0.47
Rot. Bonds

About 4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide

4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide (PubChem CID 54611068) has the molecular formula C20H14IN2+ and a molecular weight of 409.25 g/mol. Its IUPAC name is 4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide.

Molecular Properties

Compound Name4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide
PubChem CID54611068
Molecular FormulaC20H14IN2+
Molecular Weight409.25 g/mol
Exact Mass409.02
IUPAC Name4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide
SMILES[I-].c1cc[n+]2cc3c(ccc4cc5cccc[n+]5cc43)cc2c1
InChIInChI=1S/C20H14N2.HI/c1-3-9-21-13-19-15(11-17(21)5-1)7-8-16-12-18-6-2-4-10-22(18)14-20(16)19;/h1-14H;1H/q+2;/p-1
InChIKeyKSAQGAPMIODXEN-UHFFFAOYSA-M
XLogP0.47
TPSA8.20 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide with MolForge

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Related Compounds

benzo[b]quinolizin-5-ium-8-ol
CID 15281361
benzo[b]quinolizin-5-ium-8-amine
CID 15509758
N,N-diethylbenzo[b]quinolizin-5-ium-9-amine
CID 86257731
N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine
CID 86257749
benzo[b]quinolizin-5-ium-8,9,10-triol bromide
CID 157337044
2-benzo[b]quinolizin-5-ium-9-ylisoindole-1,3-dione
CID 102007402
N-(4-fluorophenyl)benzo[b]quinolizin-5-ium-9-amine bromide
CID 86257748
quinolizin-5-ium chloride
CID 19353587
10-phenylbenzo[b]quinolizin-5-ium-7,8-diol bromide
CID 160867813
3,13-dimethyl-9,16-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene ditetrafluoroborate
CID 11533154
10-propan-2-yloxybenzo[b]quinolizin-5-ium hexafluorophosphate
CID 19047502
benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate
CID 19047539

Frequently Asked Questions

What is the IUPAC name of 4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide?
The IUPAC name of 4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide (CID 54611068) is 4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide.
What is the SMILES notation for 4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide?
The canonical SMILES for 4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide is [I-].c1cc[n+]2cc3c(ccc4cc5cccc[n+]5cc43)cc2c1.
What is the InChIKey of 4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide?
The InChIKey is KSAQGAPMIODXEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14N2.HI/c1-3-9-21-13-19-15(11-17(21)5-1)7-8-16-12-18-6-2-4-10-22(18)14-20(16)19;/h1-14H;1H/q+2;/p-1.
What are the key properties of 4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide?
4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide has a molecular weight of 409.25 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,21-diazoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene iodide is sourced from PubChem (CID 54611068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).