[3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide

C27H26BrN2O2P — CID 10029681

IUPAC[3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide
SMILESCN(C)c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1[N+](=O)[O-].[Br-]
InChIInChI=1S/C27H26N2O2P.BrH/c1-28(2)26-20-12-13-22(27(26)29(30)31)21-32(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25;/h3-20H,21H2,1-2H3;1H/q+1;/p-1
InChIKeyLUTFTWGGTKNLKY-UHFFFAOYSA-M
MW521.40 g/mol
LogP2.16
Rot. Bonds7

About [3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide

[3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide (PubChem CID 10029681) has the molecular formula C27H26BrN2O2P and a molecular weight of 521.40 g/mol. Its IUPAC name is [3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide
PubChem CID10029681
Molecular FormulaC27H26BrN2O2P
Molecular Weight521.40 g/mol
Exact Mass520.09
IUPAC Name[3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide
SMILESCN(C)c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1[N+](=O)[O-].[Br-]
InChIInChI=1S/C27H26N2O2P.BrH/c1-28(2)26-20-12-13-22(27(26)29(30)31)21-32(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25;/h3-20H,21H2,1-2H3;1H/q+1;/p-1
InChIKeyLUTFTWGGTKNLKY-UHFFFAOYSA-M
XLogP2.16
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2,3-dinitrophenyl)methyl-triphenylphosphanium
CID 86092889
[2-[methyl(methylsulfonyl)amino]phenyl]methyl-triphenylphosphanium bromide
CID 25179010
(1-nitronaphthalen-2-yl)methyl-triphenylphosphanium
CID 71338092
(2-ethylphenyl)methyl-triphenylphosphanium bromide
CID 87630511
N,N-dimethyl-1-nitronaphthalen-2-amine
CID 154584370
(3-nitrophenyl)methyl-triphenylphosphanium;hydrobromide
CID 126957532
[2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide
CID 52920671
(2,5-diethylphenyl)methyl-triphenylphosphanium bromide
CID 87629549
3-fluoro-N-methyl-2-nitro-N-phenylaniline
CID 62663622
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
N-[2-(dimethylamino)phenyl]-N-methyl-1-(2-nitrophenyl)methanesulfonamide
CID 75522296
(2-hydroxyphenyl)methyl-triphenylphosphanium iodide
CID 158901182

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide (CID 10029681) is [3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide is CN(C)c1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1[N+](=O)[O-].[Br-].
What is the InChIKey of [3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide?
The InChIKey is LUTFTWGGTKNLKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26N2O2P.BrH/c1-28(2)26-20-12-13-22(27(26)29(30)31)21-32(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25;/h3-20H,21H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide?
[3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide has a molecular weight of 521.40 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-2-nitrophenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 10029681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).