[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide

C16H19BrN2O3 — CID 3052953

IUPAC[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide
SMILESCOc1ccc(C[n+]2cccc(OC(=O)N(C)C)c2)cc1.[Br-]
InChIInChI=1S/C16H19N2O3.BrH/c1-17(2)16(19)21-15-5-4-10-18(12-15)11-13-6-8-14(20-3)9-7-13;/h4-10,12H,11H2,1-3H3;1H/q+1;/p-1
InChIKeyMQIMOBXDMFTKRN-UHFFFAOYSA-M
MW367.24 g/mol
LogP-0.90
Rot. Bonds4

About [1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide

[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide (PubChem CID 3052953) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide
PubChem CID3052953
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Name[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide
SMILESCOc1ccc(C[n+]2cccc(OC(=O)N(C)C)c2)cc1.[Br-]
InChIInChI=1S/C16H19N2O3.BrH/c1-17(2)16(19)21-15-5-4-10-18(12-15)11-13-6-8-14(20-3)9-7-13;/h4-10,12H,11H2,1-3H3;1H/q+1;/p-1
InChIKeyMQIMOBXDMFTKRN-UHFFFAOYSA-M
XLogP-0.90
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide?
The IUPAC name of [1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide (CID 3052953) is [1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide.
What is the SMILES notation for [1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide?
The canonical SMILES for [1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide is COc1ccc(C[n+]2cccc(OC(=O)N(C)C)c2)cc1.[Br-].
What is the InChIKey of [1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide?
The InChIKey is MQIMOBXDMFTKRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2O3.BrH/c1-17(2)16(19)21-15-5-4-10-18(12-15)11-13-6-8-14(20-3)9-7-13;/h4-10,12H,11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide?
[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide has a molecular weight of 367.24 g/mol, XLogP of -0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl] N,N-dimethylcarbamate bromide is sourced from PubChem (CID 3052953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).