3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium

C22H27BrN3O2+ — CID 159858752

IUPAC3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium
SMILESC[NH+](CCCCBr)CCCNc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H26BrN3O2/c1-26(13-5-4-11-23)14-6-12-25-18-10-9-17(24)19-20(18)22(28)16-8-3-2-7-15(16)21(19)27/h2-3,7-10,25H,4-6,11-14,24H2,1H3/p+1
InChIKeyNQWFBEPPCOVOBX-UHFFFAOYSA-O
MW445.38 g/mol
LogP2.54
Rot. Bonds9

About 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium

3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium (PubChem CID 159858752) has the molecular formula C22H27BrN3O2+ and a molecular weight of 445.38 g/mol. Its IUPAC name is 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium.

Molecular Properties

Compound Name3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium
PubChem CID159858752
Molecular FormulaC22H27BrN3O2+
Molecular Weight445.38 g/mol
Exact Mass444.13
IUPAC Name3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium
SMILESC[NH+](CCCCBr)CCCNc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H26BrN3O2/c1-26(13-5-4-11-23)14-6-12-25-18-10-9-17(24)19-20(18)22(28)16-8-3-2-7-15(16)21(19)27/h2-3,7-10,25H,4-6,11-14,24H2,1H3/p+1
InChIKeyNQWFBEPPCOVOBX-UHFFFAOYSA-O
XLogP2.54
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 52.54
H-Bond Donors ≤ 53
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-(3-bromopropyl)-dimethylazanium bromide
CID 162322629
N-(4-amino-9,10-dioxoanthracen-1-yl)methanesulfonamide
CID 139789292
dimethyl-[[(4-methyl-9,10-dioxoanthracen-1-yl)amino]methyl]azanium
CID 23591271
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
(2S)-2-amino-N-[2-[[4-[2-[[(2S)-2-aminopropanoyl]amino]ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]propanamide
CID 54590172
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
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
2-amino-N-(4-amino-9,10-dioxoanthracen-1-yl)acetamide
CID 10402224
1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
1,4-bis[4-(dimethylamino)tridecylamino]anthracene-9,10-dione;dihydrobromide
CID 174052624
8-amino-2,5-bis(butylamino)-3-chloronaphthalene-1,4-dione
CID 13277882

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium?
The IUPAC name of 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium (CID 159858752) is 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium.
What is the SMILES notation for 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium?
The canonical SMILES for 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium is C[NH+](CCCCBr)CCCNc1ccc(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium?
The InChIKey is NQWFBEPPCOVOBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26BrN3O2/c1-26(13-5-4-11-23)14-6-12-25-18-10-9-17(24)19-20(18)22(28)16-8-3-2-7-15(16)21(19)27/h2-3,7-10,25H,4-6,11-14,24H2,1H3/p+1.
What are the key properties of 3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium?
3-[(4-amino-9,10-dioxoanthracen-1-yl)amino]propyl-(4-bromobutyl)-methylazanium has a molecular weight of 445.38 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 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-(4-bromobutyl)-methylazanium is sourced from PubChem (CID 159858752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).