2-chloro-1-(cycloheptylmethyl)pyridin-1-ium

C13H19ClN+ — CID 143759111

IUPAC2-chloro-1-(cycloheptylmethyl)pyridin-1-ium
SMILESClc1cccc[n+]1CC1CCCCCC1
InChIInChI=1S/C13H19ClN/c14-13-9-5-6-10-15(13)11-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8,11H2/q+1
InChIKeyAWURXEGNVMUQRM-UHFFFAOYSA-N
MW224.75 g/mol
LogP3.60
Rot. Bonds2

About 2-chloro-1-(cycloheptylmethyl)pyridin-1-ium

2-chloro-1-(cycloheptylmethyl)pyridin-1-ium (PubChem CID 143759111) has the molecular formula C13H19ClN+ and a molecular weight of 224.75 g/mol. Its IUPAC name is 2-chloro-1-(cycloheptylmethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-chloro-1-(cycloheptylmethyl)pyridin-1-ium
PubChem CID143759111
Molecular FormulaC13H19ClN+
Molecular Weight224.75 g/mol
Exact Mass224.12
IUPAC Name2-chloro-1-(cycloheptylmethyl)pyridin-1-ium
SMILESClc1cccc[n+]1CC1CCCCCC1
InChIInChI=1S/C13H19ClN/c14-13-9-5-6-10-15(13)11-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8,11H2/q+1
InChIKeyAWURXEGNVMUQRM-UHFFFAOYSA-N
XLogP3.60
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.75
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(cycloheptylmethyl)pyridin-1-ium?
The IUPAC name of 2-chloro-1-(cycloheptylmethyl)pyridin-1-ium (CID 143759111) is 2-chloro-1-(cycloheptylmethyl)pyridin-1-ium.
What is the SMILES notation for 2-chloro-1-(cycloheptylmethyl)pyridin-1-ium?
The canonical SMILES for 2-chloro-1-(cycloheptylmethyl)pyridin-1-ium is Clc1cccc[n+]1CC1CCCCCC1.
What is the InChIKey of 2-chloro-1-(cycloheptylmethyl)pyridin-1-ium?
The InChIKey is AWURXEGNVMUQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN/c14-13-9-5-6-10-15(13)11-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8,11H2/q+1.
What are the key properties of 2-chloro-1-(cycloheptylmethyl)pyridin-1-ium?
2-chloro-1-(cycloheptylmethyl)pyridin-1-ium has a molecular weight of 224.75 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(cycloheptylmethyl)pyridin-1-ium is sourced from PubChem (CID 143759111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).