2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide

C18H31BrN2O4 — CID 10549988

IUPAC2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide
SMILESCOc1cc(CNC(=O)OC(C)(C)C)ccc1OCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C18H30N2O4.BrH/c1-18(2,3)24-17(21)19-13-14-8-9-15(16(12-14)22-7)23-11-10-20(4,5)6;/h8-9,12H,10-11,13H2,1-7H3;1H
InChIKeyIGRBYGYIZQYJGV-UHFFFAOYSA-N
MW419.36 g/mol
LogP-0.19
Rot. Bonds7

About 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide

2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide (PubChem CID 10549988) has the molecular formula C18H31BrN2O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide.

Molecular Properties

Compound Name2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide
PubChem CID10549988
Molecular FormulaC18H31BrN2O4
Molecular Weight419.36 g/mol
Exact Mass418.15
IUPAC Name2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide
SMILESCOc1cc(CNC(=O)OC(C)(C)C)ccc1OCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C18H30N2O4.BrH/c1-18(2,3)24-17(21)19-13-14-8-9-15(16(12-14)22-7)23-11-10-20(4,5)6;/h8-9,12H,10-11,13H2,1-7H3;1H
InChIKeyIGRBYGYIZQYJGV-UHFFFAOYSA-N
XLogP-0.19
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
ethyl 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-2-methylpropanoate
CID 23563104
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate
CID 110780471
tert-butyl N-[2-[[N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885339
tert-butyl N-[3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-oxopropyl]carbamate
CID 9262125
methyl 2-[2-bromo-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]acetate
CID 67256823
tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane
CID 176920136
tert-butyl N-[(4-amino-3-heptoxyphenyl)methyl]carbamate;ethane
CID 176919939
tert-butyl N-[2-[3-methoxy-4-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 178156317

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide?
The IUPAC name of 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide (CID 10549988) is 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide.
What is the SMILES notation for 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide?
The canonical SMILES for 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide is COc1cc(CNC(=O)OC(C)(C)C)ccc1OCC[N+](C)(C)C.[Br-].
What is the InChIKey of 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide?
The InChIKey is IGRBYGYIZQYJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4.BrH/c1-18(2,3)24-17(21)19-13-14-8-9-15(16(12-14)22-7)23-11-10-20(4,5)6;/h8-9,12H,10-11,13H2,1-7H3;1H.
What are the key properties of 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide?
2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide has a molecular weight of 419.36 g/mol, XLogP of -0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide is sourced from PubChem (CID 10549988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).