3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide

C22H27Br2N3O2 — CID 162322629

IUPAC3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide
SMILESC[N+](C)(CCCBr)CCCNc1ccc(N)c2c1C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C22H26BrN3O2.BrH/c1-26(2,13-5-11-23)14-6-12-25-18-10-9-17(24)19-20(18)22(28)16-8-4-3-7-15(16)21(19)27;/h3-4,7-10H,5-6,11-14H2,1-2H3,(H2-,24,25,27,28);1H
InChIKeyMINZFALFEGZZKH-UHFFFAOYSA-N
MW525.29 g/mol
LogP0.71
Rot. Bonds8

About 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide

3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide (PubChem CID 162322629) has the molecular formula C22H27Br2N3O2 and a molecular weight of 525.29 g/mol. Its IUPAC name is 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide.

Molecular Properties

Compound Name3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide
PubChem CID162322629
Molecular FormulaC22H27Br2N3O2
Molecular Weight525.29 g/mol
Exact Mass523.05
IUPAC Name3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide
SMILESC[N+](C)(CCCBr)CCCNc1ccc(N)c2c1C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C22H26BrN3O2.BrH/c1-26(2,13-5-11-23)14-6-12-25-18-10-9-17(24)19-20(18)22(28)16-8-4-3-7-15(16)21(19)27;/h3-4,7-10H,5-6,11-14H2,1-2H3,(H2-,24,25,27,28);1H
InChIKeyMINZFALFEGZZKH-UHFFFAOYSA-N
XLogP0.71
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium
CID 159858752
2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide
CID 162327953
N-(4-amino-9,10-dioxoanthracen-1-yl)methanesulfonamide
CID 139789292
3-[[9,10-dioxo-5-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006737
benzyl-[3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl]-dimethylazanium;3-[(4,8-diamino-9,10-dioxoanthracen-1-yl)amino]propyl-ethyl-dimethylazanium;3-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl-trimethylazanium;methyl sulfate;chloride
CID 158785668
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006734
CID 157497888
CID 157497888
2-[[(4-amino-9,10-dioxoanthracen-1-yl)amino]methylidene]propanedinitrile
CID 2737762
1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
1-(4-amino-9,10-dioxoanthracen-1-yl)-4-methylanthracene-9,10-dione;ethane
CID 90789335

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide?
The IUPAC name of 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide (CID 162322629) is 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide.
What is the SMILES notation for 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide?
The canonical SMILES for 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide is C[N+](C)(CCCBr)CCCNc1ccc(N)c2c1C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide?
The InChIKey is MINZFALFEGZZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2.BrH/c1-26(2,13-5-11-23)14-6-12-25-18-10-9-17(24)19-20(18)22(28)16-8-4-3-7-15(16)21(19)27;/h3-4,7-10H,5-6,11-14H2,1-2H3,(H2-,24,25,27,28);1H.
What are the key properties of 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide?
3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide has a molecular weight of 525.29 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(3-bromopropyl)-dimethylazanium bromide is sourced from PubChem (CID 162322629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).