16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide

C21H16ClIN2 — CID 10276248

IUPAC16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide
SMILESCN1c2ccccc2-c2c3c1cccc3c1cc(Cl)ccc1[n+]2C.[I-]
InChIInChI=1S/C21H16ClN2.HI/c1-23-17-8-4-3-6-15(17)21-20-14(7-5-9-19(20)23)16-12-13(22)10-11-18(16)24(21)2;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyMYMTWQCKKSSFFD-UHFFFAOYSA-M
MW458.73 g/mol
LogP2.22
Rot. Bonds

About 16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide

16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide (PubChem CID 10276248) has the molecular formula C21H16ClIN2 and a molecular weight of 458.73 g/mol. Its IUPAC name is 16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide.

Molecular Properties

Compound Name16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide
PubChem CID10276248
Molecular FormulaC21H16ClIN2
Molecular Weight458.73 g/mol
Exact Mass458.00
IUPAC Name16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide
SMILESCN1c2ccccc2-c2c3c1cccc3c1cc(Cl)ccc1[n+]2C.[I-]
InChIInChI=1S/C21H16ClN2.HI/c1-23-17-8-4-3-6-15(17)21-20-14(7-5-9-19(20)23)16-12-13(22)10-11-18(16)24(21)2;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyMYMTWQCKKSSFFD-UHFFFAOYSA-M
XLogP2.22
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.73
LogP ≤ 52.22
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide?
The IUPAC name of 16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide (CID 10276248) is 16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide.
What is the SMILES notation for 16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide?
The canonical SMILES for 16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide is CN1c2ccccc2-c2c3c1cccc3c1cc(Cl)ccc1[n+]2C.[I-].
What is the InChIKey of 16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide?
The InChIKey is MYMTWQCKKSSFFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16ClN2.HI/c1-23-17-8-4-3-6-15(17)21-20-14(7-5-9-19(20)23)16-12-13(22)10-11-18(16)24(21)2;/h3-12H,1-2H3;1H/q+1;/p-1.
What are the key properties of 16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide?
16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide has a molecular weight of 458.73 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-chloro-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene iodide is sourced from PubChem (CID 10276248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).