2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium

C22H30N4O2+2 — CID 145157529

IUPAC2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium
SMILESCNCC[N+](C)(CC[NH3+])CCNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H28N4O2/c1-24-11-14-26(2,13-10-23)15-12-25-19-9-5-8-18-20(19)22(28)17-7-4-3-6-16(17)21(18)27/h3-9,24H,10-15,23H2,1-2H3/p+2
InChIKeyXYHXLSXUIOVEPH-UHFFFAOYSA-P
MW382.51 g/mol
LogP0.78
Rot. Bonds9

About 2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium

2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium (PubChem CID 145157529) has the molecular formula C22H30N4O2+2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium.

Molecular Properties

Compound Name2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium
PubChem CID145157529
Molecular FormulaC22H30N4O2+2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium
SMILESCNCC[N+](C)(CC[NH3+])CCNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H28N4O2/c1-24-11-14-26(2,13-10-23)15-12-25-19-9-5-8-18-20(19)22(28)17-7-4-3-6-16(17)21(18)27/h3-9,24H,10-15,23H2,1-2H3/p+2
InChIKeyXYHXLSXUIOVEPH-UHFFFAOYSA-P
XLogP0.78
TPSA85.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 50.78
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium with MolForge

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Related Compounds

2-[(9,10-dioxoanthracen-1-yl)amino]ethyl-dimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium bromide
CID 162327953
2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium
CID 67449890
3-[[9,10-dioxo-5-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006737
3-[[9,10-dioxo-8-[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium
CID 169006734
1-[2-(2-aminoethylamino)ethylamino]anthracene-9,10-dione;platinum(2+);dichloride
CID 3076422
1-(3-aminopropylamino)anthracene-9,10-dione;dichloroplatinum(2+);ethylazanium
CID 44826255
3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium
CID 135183143
1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
CID 154105166
1-(ethylamino)-5-(2-methoxyethylamino)anthracene-9,10-dione
CID 140546336
6-chloro-1-(propylamino)anthracene-9,10-dione
CID 21419216
1-[(3-chloro-2-hydroxypropyl)amino]anthracene-9,10-dione
CID 3142375
1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
CID 131875153

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium?
The IUPAC name of 2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium (CID 145157529) is 2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium.
What is the SMILES notation for 2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium?
The canonical SMILES for 2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium is CNCC[N+](C)(CC[NH3+])CCNc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium?
The InChIKey is XYHXLSXUIOVEPH-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H28N4O2/c1-24-11-14-26(2,13-10-23)15-12-25-19-9-5-8-18-20(19)22(28)17-7-4-3-6-16(17)21(18)27/h3-9,24H,10-15,23H2,1-2H3/p+2.
What are the key properties of 2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium?
2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium has a molecular weight of 382.51 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl-[2-[(9,10-dioxoanthracen-1-yl)amino]ethyl]-methyl-[2-(methylamino)ethyl]azanium is sourced from PubChem (CID 145157529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).