tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide

C21H24BrN3O2 — CID 156818907

IUPACtert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide
SMILESCC(C)(C)OC(=O)NCc1cc2c[n+](Cc3ccccc3)ccc2cn1.[Br-]
InChIInChI=1S/C21H23N3O2.BrH/c1-21(2,3)26-20(25)23-13-19-11-18-15-24(10-9-17(18)12-22-19)14-16-7-5-4-6-8-16;/h4-12,15H,13-14H2,1-3H3;1H
InChIKeyMOGXOTAHDKCMOE-UHFFFAOYSA-N
MW430.35 g/mol
LogP0.60
Rot. Bonds4

About tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide

tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide (PubChem CID 156818907) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide.

Molecular Properties

Compound Nametert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide
PubChem CID156818907
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Nametert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide
SMILESCC(C)(C)OC(=O)NCc1cc2c[n+](Cc3ccccc3)ccc2cn1.[Br-]
InChIInChI=1S/C21H23N3O2.BrH/c1-21(2,3)26-20(25)23-13-19-11-18-15-24(10-9-17(18)12-22-19)14-16-7-5-4-6-8-16;/h4-12,15H,13-14H2,1-3H3;1H
InChIKeyMOGXOTAHDKCMOE-UHFFFAOYSA-N
XLogP0.60
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
tert-butyl N-[[4-(phenoxymethyl)-2-pyridinyl]methyl]carbamate
CID 156818686
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
CID 68863111
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
tert-butyl N-[(6-ethyl-3-pyridinyl)methyl]carbamate
CID 143422700
tert-butyl N-[[2-(2-methylpyrimidin-4-yl)-1,6-naphthyridin-7-yl]methyl]carbamate
CID 176666664
methyl 2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]acetate
CID 90151076
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide?
The IUPAC name of tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide (CID 156818907) is tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide.
What is the SMILES notation for tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide?
The canonical SMILES for tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide is CC(C)(C)OC(=O)NCc1cc2c[n+](Cc3ccccc3)ccc2cn1.[Br-].
What is the InChIKey of tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide?
The InChIKey is MOGXOTAHDKCMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.BrH/c1-21(2,3)26-20(25)23-13-19-11-18-15-24(10-9-17(18)12-22-19)14-16-7-5-4-6-8-16;/h4-12,15H,13-14H2,1-3H3;1H.
What are the key properties of tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide?
tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide has a molecular weight of 430.35 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-benzyl-2,6-naphthyridin-6-ium-3-yl)methyl]carbamate bromide is sourced from PubChem (CID 156818907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).