methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide

C14H21BrN2O5S — CID 134822285

IUPACmethyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide
SMILESCOC(=O)c1ccc[n+](CCCCCS(=O)(=O)CC(N)=O)c1.[Br-]
InChIInChI=1S/C14H20N2O5S.BrH/c1-21-14(18)12-6-5-8-16(10-12)7-3-2-4-9-22(19,20)11-13(15)17;/h5-6,8,10H,2-4,7,9,11H2,1H3,(H-,15,17);1H
InChIKeyVPTHDDKMQBVSPM-UHFFFAOYSA-N
MW409.30 g/mol
LogP-3.16
Rot. Bonds9

About methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide

methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide (PubChem CID 134822285) has the molecular formula C14H21BrN2O5S and a molecular weight of 409.30 g/mol. Its IUPAC name is methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide.

Molecular Properties

Compound Namemethyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide
PubChem CID134822285
Molecular FormulaC14H21BrN2O5S
Molecular Weight409.30 g/mol
Exact Mass408.04
IUPAC Namemethyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide
SMILESCOC(=O)c1ccc[n+](CCCCCS(=O)(=O)CC(N)=O)c1.[Br-]
InChIInChI=1S/C14H20N2O5S.BrH/c1-21-14(18)12-6-5-8-16(10-12)7-3-2-4-9-22(19,20)11-13(15)17;/h5-6,8,10H,2-4,7,9,11H2,1H3,(H-,15,17);1H
InChIKeyVPTHDDKMQBVSPM-UHFFFAOYSA-N
XLogP-3.16
TPSA107.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 5-3.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(hydrazinecarbonyl)pyridin-1-ium-1-yl]ethylsulfonyl]acetamide chloride
CID 134822227
2-(3-pyridin-1-ium-1-ylpropylsulfonyl)acetamide chloride
CID 134822152
1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
2-[2-(4-aminopyridin-1-ium-1-yl)ethylsulfonyl]acetamide
CID 134822155
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
CID 67320816
nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride
CID 13430590
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide
CID 10009159
methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-(trideuteriomethyl)pyridin-1-ium-3-carboxylate
CID 14653361

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide?
The IUPAC name of methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide (CID 134822285) is methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide.
What is the SMILES notation for methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide?
The canonical SMILES for methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide is COC(=O)c1ccc[n+](CCCCCS(=O)(=O)CC(N)=O)c1.[Br-].
What is the InChIKey of methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide?
The InChIKey is VPTHDDKMQBVSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S.BrH/c1-21-14(18)12-6-5-8-16(10-12)7-3-2-4-9-22(19,20)11-13(15)17;/h5-6,8,10H,2-4,7,9,11H2,1H3,(H-,15,17);1H.
What are the key properties of methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide?
methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide has a molecular weight of 409.30 g/mol, XLogP of -3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-(2-amino-2-oxoethyl)sulfonylpentyl]pyridin-1-ium-3-carboxylate bromide is sourced from PubChem (CID 134822285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).