sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine

C36H32Br3N4NaO3 — CID 158748325

IUPACsodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine
SMILESBrc1cncc(Br)c1.Brc1cncc(OCc2ccccc2)c1.Nc1cncc(OCc2ccccc2)c1.[Na+].[O-]Cc1ccccc1
InChIInChI=1S/C12H10BrNO.C12H12N2O.C7H7O.C5H3Br2N.Na/c2*13-11-6-12(8-14-7-11)15-9-10-4-2-1-3-5-10;8-6-7-4-2-1-3-5-7;6-4-1-5(7)3-8-2-4;/h1-8H,9H2;1-8H,9,13H2;1-5H,6H2;1-3H;/q;;-1;;+1
InChIKeyINDPOKUSBWMZAH-UHFFFAOYSA-N
MW831.38 g/mol
LogP5.82
Rot. Bonds7

About sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine

sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine (PubChem CID 158748325) has the molecular formula C36H32Br3N4NaO3 and a molecular weight of 831.38 g/mol. Its IUPAC name is sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine.

Molecular Properties

Compound Namesodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine
PubChem CID158748325
Molecular FormulaC36H32Br3N4NaO3
Molecular Weight831.38 g/mol
Exact Mass827.99
IUPAC Namesodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine
SMILESBrc1cncc(Br)c1.Brc1cncc(OCc2ccccc2)c1.Nc1cncc(OCc2ccccc2)c1.[Na+].[O-]Cc1ccccc1
InChIInChI=1S/C12H10BrNO.C12H12N2O.C7H7O.C5H3Br2N.Na/c2*13-11-6-12(8-14-7-11)15-9-10-4-2-1-3-5-10;8-6-7-4-2-1-3-5-7;6-4-1-5(7)3-8-2-4;/h1-8H,9H2;1-8H,9,13H2;1-5H,6H2;1-3H;/q;;-1;;+1
InChIKeyINDPOKUSBWMZAH-UHFFFAOYSA-N
XLogP5.82
TPSA106.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.38
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-yl)pyridin-3-amine
CID 23646954
5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-4-ylmethyl)pyridin-3-amine
CID 23646946
5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 23646947
3-Bromo-7-((3,4-difluorobenzyl)oxy)-1,5-naphthyridine
CID 90417593
4-[[4-[(5-Bromo-3-pyridinyl)oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile;1-methylpiperazine;4-[[4-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]cyclohexyl]methyl]-2-(trifluoromethyl)benzonitrile
CID 161377776
3-Bromo-8-[(2-fluorophenyl)methoxy]-1,5-naphthyridine
CID 104279185
N-(3-bromophenyl)-5-(5-methoxy-3-pyridinyl)pyridin-3-amine
CID 11610088
1-(5-Benzyloxy-pyridin-3-yl)-piperazine
CID 22478592
(E)-3-(4-bromophenyl)-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-N-[2-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]ethyl]prop-2-en-1-amine;hydrochloride
CID 22607606
3-[4-(2-phenylmethoxyethyl)piperidin-1-yl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine
CID 46191208
6-bromo-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-amine
CID 58659486
3-[4-(2-Phenylmethoxyethyl)piperidin-1-yl]-5-(piperidin-2-ylmethoxy)pyridine
CID 59371454

Frequently Asked Questions

What is the IUPAC name of sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine?
The IUPAC name of sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine (CID 158748325) is sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine.
What is the SMILES notation for sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine?
The canonical SMILES for sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine is Brc1cncc(Br)c1.Brc1cncc(OCc2ccccc2)c1.Nc1cncc(OCc2ccccc2)c1.[Na+].[O-]Cc1ccccc1.
What is the InChIKey of sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine?
The InChIKey is INDPOKUSBWMZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO.C12H12N2O.C7H7O.C5H3Br2N.Na/c2*13-11-6-12(8-14-7-11)15-9-10-4-2-1-3-5-10;8-6-7-4-2-1-3-5-7;6-4-1-5(7)3-8-2-4;/h1-8H,9H2;1-8H,9,13H2;1-5H,6H2;1-3H;/q;;-1;;+1.
What are the key properties of sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine?
sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine has a molecular weight of 831.38 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-bromo-5-phenylmethoxypyridine;3,5-dibromopyridine;phenylmethanolate;5-phenylmethoxypyridin-3-amine is sourced from PubChem (CID 158748325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).