bromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide

C30H34Br2N4O4 — CID 161070213

IUPACbromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide
SMILESBrCc1ccccc1.COC(=O)Nc1c[n+](Cc2ccccc2)ccc1C.COC(=O)Nc1cnccc1C.[Br-]
InChIInChI=1S/C15H16N2O2.C8H10N2O2.C7H7Br.BrH/c1-12-8-9-17(10-13-6-4-3-5-7-13)11-14(12)16-15(18)19-2;1-6-3-4-9-5-7(6)10-8(11)12-2;8-6-7-4-2-1-3-5-7;/h3-9,11H,10H2,1-2H3;3-5H,1-2H3,(H,10,11);1-5H,6H2;1H
InChIKeySUJSLPZCRRCDDF-UHFFFAOYSA-N
MW674.43 g/mol
LogP3.66
Rot. Bonds5

About bromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide

bromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide (PubChem CID 161070213) has the molecular formula C30H34Br2N4O4 and a molecular weight of 674.43 g/mol. Its IUPAC name is bromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide.

Molecular Properties

Compound Namebromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide
PubChem CID161070213
Molecular FormulaC30H34Br2N4O4
Molecular Weight674.43 g/mol
Exact Mass672.09
IUPAC Namebromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide
SMILESBrCc1ccccc1.COC(=O)Nc1c[n+](Cc2ccccc2)ccc1C.COC(=O)Nc1cnccc1C.[Br-]
InChIInChI=1S/C15H16N2O2.C8H10N2O2.C7H7Br.BrH/c1-12-8-9-17(10-13-6-4-3-5-7-13)11-14(12)16-15(18)19-2;1-6-3-4-9-5-7(6)10-8(11)12-2;8-6-7-4-2-1-3-5-7;/h3-9,11H,10H2,1-2H3;3-5H,1-2H3,(H,10,11);1-5H,6H2;1H
InChIKeySUJSLPZCRRCDDF-UHFFFAOYSA-N
XLogP3.66
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide?
The IUPAC name of bromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide (CID 161070213) is bromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide.
What is the SMILES notation for bromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide?
The canonical SMILES for bromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide is BrCc1ccccc1.COC(=O)Nc1c[n+](Cc2ccccc2)ccc1C.COC(=O)Nc1cnccc1C.[Br-].
What is the InChIKey of bromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide?
The InChIKey is SUJSLPZCRRCDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2.C8H10N2O2.C7H7Br.BrH/c1-12-8-9-17(10-13-6-4-3-5-7-13)11-14(12)16-15(18)19-2;1-6-3-4-9-5-7(6)10-8(11)12-2;8-6-7-4-2-1-3-5-7;/h3-9,11H,10H2,1-2H3;3-5H,1-2H3,(H,10,11);1-5H,6H2;1H.
What are the key properties of bromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide?
bromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide has a molecular weight of 674.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;methyl N-(1-benzyl-4-methylpyridin-1-ium-3-yl)carbamate;methyl N-(4-methyl-3-pyridinyl)carbamate;bromide is sourced from PubChem (CID 161070213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).