1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride

C13H21ClN2O — CID 10015307

IUPAC1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
SMILESCN(C)c1cc[n+](COC2CCCC2)cc1.[Cl-]
InChIInChI=1S/C13H21N2O.ClH/c1-14(2)12-7-9-15(10-8-12)11-16-13-5-3-4-6-13;/h7-10,13H,3-6,11H2,1-2H3;1H/q+1;/p-1
InChIKeyNCKMWNIOUDKJMA-UHFFFAOYSA-M
MW256.78 g/mol
LogP-1.04
Rot. Bonds4

About 1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride

1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride (PubChem CID 10015307) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride.

Molecular Properties

Compound Name1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
PubChem CID10015307
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
SMILESCN(C)c1cc[n+](COC2CCCC2)cc1.[Cl-]
InChIInChI=1S/C13H21N2O.ClH/c1-14(2)12-7-9-15(10-8-12)11-16-13-5-3-4-6-13;/h7-10,13H,3-6,11H2,1-2H3;1H/q+1;/p-1
InChIKeyNCKMWNIOUDKJMA-UHFFFAOYSA-M
XLogP-1.04
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride?
The IUPAC name of 1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride (CID 10015307) is 1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride.
What is the SMILES notation for 1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride?
The canonical SMILES for 1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride is CN(C)c1cc[n+](COC2CCCC2)cc1.[Cl-].
What is the InChIKey of 1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride?
The InChIKey is NCKMWNIOUDKJMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2O.ClH/c1-14(2)12-7-9-15(10-8-12)11-16-13-5-3-4-6-13;/h7-10,13H,3-6,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride?
1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride has a molecular weight of 256.78 g/mol, XLogP of -1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentyloxymethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride is sourced from PubChem (CID 10015307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).