1-(cyclohexylmethyl)pyridin-1-ium bromide

C12H18BrN — CID 21259957

IUPAC1-(cyclohexylmethyl)pyridin-1-ium bromide
SMILES[Br-].c1cc[n+](CC2CCCCC2)cc1
InChIInChI=1S/C12H18N.BrH/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;/h2,5-6,9-10,12H,1,3-4,7-8,11H2;1H/q+1;/p-1
InChIKeyYCNNJQZMKOBDNL-UHFFFAOYSA-M
MW256.19 g/mol
LogP-0.44
Rot. Bonds2

About 1-(cyclohexylmethyl)pyridin-1-ium bromide

1-(cyclohexylmethyl)pyridin-1-ium bromide (PubChem CID 21259957) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)pyridin-1-ium bromide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)pyridin-1-ium bromide
PubChem CID21259957
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC Name1-(cyclohexylmethyl)pyridin-1-ium bromide
SMILES[Br-].c1cc[n+](CC2CCCCC2)cc1
InChIInChI=1S/C12H18N.BrH/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;/h2,5-6,9-10,12H,1,3-4,7-8,11H2;1H/q+1;/p-1
InChIKeyYCNNJQZMKOBDNL-UHFFFAOYSA-M
XLogP-0.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)pyridin-1-ium bromide?
The IUPAC name of 1-(cyclohexylmethyl)pyridin-1-ium bromide (CID 21259957) is 1-(cyclohexylmethyl)pyridin-1-ium bromide.
What is the SMILES notation for 1-(cyclohexylmethyl)pyridin-1-ium bromide?
The canonical SMILES for 1-(cyclohexylmethyl)pyridin-1-ium bromide is [Br-].c1cc[n+](CC2CCCCC2)cc1.
What is the InChIKey of 1-(cyclohexylmethyl)pyridin-1-ium bromide?
The InChIKey is YCNNJQZMKOBDNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N.BrH/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;/h2,5-6,9-10,12H,1,3-4,7-8,11H2;1H/q+1;/p-1.
What are the key properties of 1-(cyclohexylmethyl)pyridin-1-ium bromide?
1-(cyclohexylmethyl)pyridin-1-ium bromide has a molecular weight of 256.19 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)pyridin-1-ium bromide is sourced from PubChem (CID 21259957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).