1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid

C51H64Br3N7O9 — CID 157148448

IUPAC1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid
SMILESNc1ccccc1CC(=O)CCCCCC(=O)Cc1cncc(Br)c1.Nc1ccccc1N.Nc1cncc(Br)c1.O=C(O)CCCCCC(=O)Cc1cncc(Br)c1.O=C(O)CCCCCC(=O)O
InChIInChI=1S/C20H23BrN2O2.C13H16BrNO3.C7H12O4.C6H8N2.C5H5BrN2/c21-17-10-15(13-23-14-17)11-18(24)7-2-1-3-8-19(25)12-16-6-4-5-9-20(16)22;14-11-6-10(8-15-9-11)7-12(16)4-2-1-3-5-13(17)18;8-6(9)4-2-1-3-5-7(10)11;7-5-3-1-2-4-6(5)8;6-4-1-5(7)3-8-2-4/h4-6,9-10,13-14H,1-3,7-8,11-12,22H2;6,8-9H,1-5,7H2,(H,17,18);1-5H2,(H,8,9)(H,10,11);1-4H,7-8H2;1-3H,7H2
InChIKeyAKZBPGTXSDVGJZ-UHFFFAOYSA-N
MW1158.82 g/mol
LogP10.67
Rot. Bonds24

About 1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid

1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid (PubChem CID 157148448) has the molecular formula C51H64Br3N7O9 and a molecular weight of 1158.82 g/mol. Its IUPAC name is 1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid.

Molecular Properties

Compound Name1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid
PubChem CID157148448
Molecular FormulaC51H64Br3N7O9
Molecular Weight1158.82 g/mol
Exact Mass1155.23
IUPAC Name1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid
SMILESNc1ccccc1CC(=O)CCCCCC(=O)Cc1cncc(Br)c1.Nc1ccccc1N.Nc1cncc(Br)c1.O=C(O)CCCCCC(=O)Cc1cncc(Br)c1.O=C(O)CCCCCC(=O)O
InChIInChI=1S/C20H23BrN2O2.C13H16BrNO3.C7H12O4.C6H8N2.C5H5BrN2/c21-17-10-15(13-23-14-17)11-18(24)7-2-1-3-8-19(25)12-16-6-4-5-9-20(16)22;14-11-6-10(8-15-9-11)7-12(16)4-2-1-3-5-13(17)18;8-6(9)4-2-1-3-5-7(10)11;7-5-3-1-2-4-6(5)8;6-4-1-5(7)3-8-2-4/h4-6,9-10,13-14H,1-3,7-8,11-12,22H2;6,8-9H,1-5,7H2,(H,17,18);1-5H2,(H,8,9)(H,10,11);1-4H,7-8H2;1-3H,7H2
InChIKeyAKZBPGTXSDVGJZ-UHFFFAOYSA-N
XLogP10.67
TPSA305.86 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001158.82
LogP ≤ 510.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid with MolForge

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Related Compounds

5-Bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid
CID 157965267
5-Bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;methane;1-methylpiperidine-4-carboxylic acid
CID 158732107
5-Bromopyridin-3-amine;2-(5-bromo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone;1-methylpiperidine-4-carboxylic acid
CID 159457386
N-(2-aminophenyl)-8-oxo-8-(4-pyridin-3-ylphenyl)octanamide;benzene-1,2-diamine;1-(4-bromophenyl)nonane-1,8-dione;3-bromopyridine;8-oxo-8-(4-pyridin-3-ylphenyl)octanoic acid;1-(4-pyridin-3-ylphenyl)nonane-1,8-dione
CID 159990296

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid?
The IUPAC name of 1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid (CID 157148448) is 1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid.
What is the SMILES notation for 1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid?
The canonical SMILES for 1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid is Nc1ccccc1CC(=O)CCCCCC(=O)Cc1cncc(Br)c1.Nc1ccccc1N.Nc1cncc(Br)c1.O=C(O)CCCCCC(=O)Cc1cncc(Br)c1.O=C(O)CCCCCC(=O)O.
What is the InChIKey of 1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid?
The InChIKey is AKZBPGTXSDVGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O2.C13H16BrNO3.C7H12O4.C6H8N2.C5H5BrN2/c21-17-10-15(13-23-14-17)11-18(24)7-2-1-3-8-19(25)12-16-6-4-5-9-20(16)22;14-11-6-10(8-15-9-11)7-12(16)4-2-1-3-5-13(17)18;8-6(9)4-2-1-3-5-7(10)11;7-5-3-1-2-4-6(5)8;6-4-1-5(7)3-8-2-4/h4-6,9-10,13-14H,1-3,7-8,11-12,22H2;6,8-9H,1-5,7H2,(H,17,18);1-5H2,(H,8,9)(H,10,11);1-4H,7-8H2;1-3H,7H2.
What are the key properties of 1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid?
1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid has a molecular weight of 1158.82 g/mol, XLogP of 10.67, 24 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-9-(5-bromo-3-pyridinyl)nonane-2,8-dione;benzene-1,2-diamine;5-bromopyridin-3-amine;8-(5-bromo-3-pyridinyl)-7-oxooctanoic acid;heptanedioic acid is sourced from PubChem (CID 157148448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).