9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane

C14H11Cl2IN+ — CID 143047720

IUPAC9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane
SMILESCCl.Clc1ccc2c(I)cc3cccc[n+]3c2c1
InChIInChI=1S/C13H8ClIN.CH3Cl/c14-9-4-5-11-12(15)8-10-3-1-2-6-16(10)13(11)7-9;1-2/h1-8H;1H3/q+1;
InChIKeyPEHHZKPDBJWUBD-UHFFFAOYSA-N
MW391.06 g/mol
LogP4.69
Rot. Bonds

About 9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane

9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane (PubChem CID 143047720) has the molecular formula C14H11Cl2IN+ and a molecular weight of 391.06 g/mol. Its IUPAC name is 9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane.

Molecular Properties

Compound Name9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane
PubChem CID143047720
Molecular FormulaC14H11Cl2IN+
Molecular Weight391.06 g/mol
Exact Mass389.93
IUPAC Name9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane
SMILESCCl.Clc1ccc2c(I)cc3cccc[n+]3c2c1
InChIInChI=1S/C13H8ClIN.CH3Cl/c14-9-4-5-11-12(15)8-10-3-1-2-6-16(10)13(11)7-9;1-2/h1-8H;1H3/q+1;
InChIKeyPEHHZKPDBJWUBD-UHFFFAOYSA-N
XLogP4.69
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.06
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane?
The IUPAC name of 9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane (CID 143047720) is 9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane.
What is the SMILES notation for 9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane?
The canonical SMILES for 9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane is CCl.Clc1ccc2c(I)cc3cccc[n+]3c2c1.
What is the InChIKey of 9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane?
The InChIKey is PEHHZKPDBJWUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClIN.CH3Cl/c14-9-4-5-11-12(15)8-10-3-1-2-6-16(10)13(11)7-9;1-2/h1-8H;1H3/q+1;.
What are the key properties of 9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane?
9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane has a molecular weight of 391.06 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-iodobenzo[c]quinolizin-11-ium;chloromethane is sourced from PubChem (CID 143047720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).