3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium

C25H35N4O2+ — CID 135183143

IUPAC3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium
SMILESCN(C)CCCNc1cccc2c1C(=O)c1cccc(NCCC[N+](C)(C)C)c1C2=O
InChIInChI=1S/C25H34N4O2/c1-28(2)16-8-14-26-20-12-6-10-18-22(20)24(30)19-11-7-13-21(23(19)25(18)31)27-15-9-17-29(3,4)5/h6-7,10-13H,8-9,14-17H2,1-5H3,(H-,26,27,30,31)/p+1
InChIKeyUOAWGEYOWFECJJ-UHFFFAOYSA-O
MW423.58 g/mol
LogP3.33
Rot. Bonds10

About 3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium

3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium (PubChem CID 135183143) has the molecular formula C25H35N4O2+ and a molecular weight of 423.58 g/mol. Its IUPAC name is 3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium
PubChem CID135183143
Molecular FormulaC25H35N4O2+
Molecular Weight423.58 g/mol
Exact Mass423.28
IUPAC Name3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium
SMILESCN(C)CCCNc1cccc2c1C(=O)c1cccc(NCCC[N+](C)(C)C)c1C2=O
InChIInChI=1S/C25H34N4O2/c1-28(2)16-8-14-26-20-12-6-10-18-22(20)24(30)19-11-7-13-21(23(19)25(18)31)27-15-9-17-29(3,4)5/h6-7,10-13H,8-9,14-17H2,1-5H3,(H-,26,27,30,31)/p+1
InChIKeyUOAWGEYOWFECJJ-UHFFFAOYSA-O
XLogP3.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[[9,10-dioxo-5-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006737
1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
CID 131875153
3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006734
1-[3-(dimethylamino)propylamino]-6-methylanthracene-9,10-dione
CID 175308247
4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 16721066
1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium
CID 67449890
2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide
CID 162327953
N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide
CID 88981129
1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride
CID 19811416
1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 90135956
1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione
CID 59229116

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium (CID 135183143) is 3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium is CN(C)CCCNc1cccc2c1C(=O)c1cccc(NCCC[N+](C)(C)C)c1C2=O.
What is the InChIKey of 3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium?
The InChIKey is UOAWGEYOWFECJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34N4O2/c1-28(2)16-8-14-26-20-12-6-10-18-22(20)24(30)19-11-7-13-21(23(19)25(18)31)27-15-9-17-29(3,4)5/h6-7,10-13H,8-9,14-17H2,1-5H3,(H-,26,27,30,31)/p+1.
What are the key properties of 3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium?
3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium has a molecular weight of 423.58 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium is sourced from PubChem (CID 135183143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).