(2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide

C24H33Cl2IN2 — CID 23457

IUPAC(2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide
SMILESC[N+](C)(Cc1ccccc1Cl)CC1CCC(CNCc2ccccc2Cl)CC1.[I-]
InChIInChI=1S/C24H33Cl2N2.HI/c1-28(2,18-22-8-4-6-10-24(22)26)17-20-13-11-19(12-14-20)15-27-16-21-7-3-5-9-23(21)25;/h3-10,19-20,27H,11-18H2,1-2H3;1H/q+1;/p-1
InChIKeyFVMSYKRGNMQTLX-UHFFFAOYSA-M
MW547.35 g/mol
LogP3.17
Rot. Bonds8

About (2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide

(2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide (PubChem CID 23457) has the molecular formula C24H33Cl2IN2 and a molecular weight of 547.35 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide
PubChem CID23457
Molecular FormulaC24H33Cl2IN2
Molecular Weight547.35 g/mol
Exact Mass546.11
IUPAC Name(2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide
SMILESC[N+](C)(Cc1ccccc1Cl)CC1CCC(CNCc2ccccc2Cl)CC1.[I-]
InChIInChI=1S/C24H33Cl2N2.HI/c1-28(2,18-22-8-4-6-10-24(22)26)17-20-13-11-19(12-14-20)15-27-16-21-7-3-5-9-23(21)25;/h3-10,19-20,27H,11-18H2,1-2H3;1H/q+1;/p-1
InChIKeyFVMSYKRGNMQTLX-UHFFFAOYSA-M
XLogP3.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide?
The IUPAC name of (2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide (CID 23457) is (2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide.
What is the SMILES notation for (2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide?
The canonical SMILES for (2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide is C[N+](C)(Cc1ccccc1Cl)CC1CCC(CNCc2ccccc2Cl)CC1.[I-].
What is the InChIKey of (2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide?
The InChIKey is FVMSYKRGNMQTLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H33Cl2N2.HI/c1-28(2,18-22-8-4-6-10-24(22)26)17-20-13-11-19(12-14-20)15-27-16-21-7-3-5-9-23(21)25;/h3-10,19-20,27H,11-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide?
(2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide has a molecular weight of 547.35 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 23457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).