(1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide

C10H15BrN2O2 — CID 3051581

IUPAC(1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
SMILESCc1ccc(OC(=O)N(C)C)c[n+]1C.[Br-]
InChIInChI=1S/C10H15N2O2.BrH/c1-8-5-6-9(7-12(8)4)14-10(13)11(2)3;/h5-7H,1-4H3;1H/q+1;/p-1
InChIKeySIKCQDLRACDUGT-UHFFFAOYSA-M
MW275.15 g/mol
LogP-2.12
Rot. Bonds1

About (1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide

(1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide (PubChem CID 3051581) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is (1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide.

Molecular Properties

Compound Name(1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
PubChem CID3051581
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name(1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide
SMILESCc1ccc(OC(=O)N(C)C)c[n+]1C.[Br-]
InChIInChI=1S/C10H15N2O2.BrH/c1-8-5-6-9(7-12(8)4)14-10(13)11(2)3;/h5-7H,1-4H3;1H/q+1;/p-1
InChIKeySIKCQDLRACDUGT-UHFFFAOYSA-M
XLogP-2.12
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 5-2.12
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 (1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The IUPAC name of (1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide (CID 3051581) is (1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide.
What is the SMILES notation for (1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The canonical SMILES for (1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide is Cc1ccc(OC(=O)N(C)C)c[n+]1C.[Br-].
What is the InChIKey of (1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
The InChIKey is SIKCQDLRACDUGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N2O2.BrH/c1-8-5-6-9(7-12(8)4)14-10(13)11(2)3;/h5-7H,1-4H3;1H/q+1;/p-1.
What are the key properties of (1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide?
(1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide has a molecular weight of 275.15 g/mol, XLogP of -2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dimethylpyridin-1-ium-3-yl) N,N-dimethylcarbamate bromide is sourced from PubChem (CID 3051581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).