4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide

C20H15IN2 — CID 118723068

IUPAC4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide
SMILESC[n+]1cc2c(cn3c4ccccc4ccc23)c2ccccc21.[I-]
InChIInChI=1S/C20H15N2.HI/c1-21-12-17-16(15-7-3-5-9-19(15)21)13-22-18-8-4-2-6-14(18)10-11-20(17)22;/h2-13H,1H3;1H/q+1;/p-1
InChIKeyHFRZFQRBHRJPTG-UHFFFAOYSA-M
MW410.26 g/mol
LogP1.23
Rot. Bonds

About 4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide

4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide (PubChem CID 118723068) has the molecular formula C20H15IN2 and a molecular weight of 410.26 g/mol. Its IUPAC name is 4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide.

Molecular Properties

Compound Name4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide
PubChem CID118723068
Molecular FormulaC20H15IN2
Molecular Weight410.26 g/mol
Exact Mass410.03
IUPAC Name4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide
SMILESC[n+]1cc2c(cn3c4ccccc4ccc23)c2ccccc21.[I-]
InChIInChI=1S/C20H15N2.HI/c1-21-12-17-16(15-7-3-5-9-19(15)21)13-22-18-8-4-2-6-14(18)10-11-20(17)22;/h2-13H,1H3;1H/q+1;/p-1
InChIKeyHFRZFQRBHRJPTG-UHFFFAOYSA-M
XLogP1.23
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide?
The IUPAC name of 4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide (CID 118723068) is 4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide.
What is the SMILES notation for 4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide?
The canonical SMILES for 4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide is C[n+]1cc2c(cn3c4ccccc4ccc23)c2ccccc21.[I-].
What is the InChIKey of 4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide?
The InChIKey is HFRZFQRBHRJPTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15N2.HI/c1-21-12-17-16(15-7-3-5-9-19(15)21)13-22-18-8-4-2-6-14(18)10-11-20(17)22;/h2-13H,1H3;1H/q+1;/p-1.
What are the key properties of 4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide?
4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide has a molecular weight of 410.26 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-13-aza-4-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1,3,5,7,9,11,14,16,18,20-decaene iodide is sourced from PubChem (CID 118723068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).