2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium

C30H46N4O2+2 — CID 67449890

IUPAC2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCNc1cccc2c1C(=O)c1cccc(NCC[N+](CC)(CC)CC)c1C2=O
InChIInChI=1S/C30H44N4O2/c1-7-33(8-2,9-3)21-19-31-25-17-13-15-23-27(25)29(35)24-16-14-18-26(28(24)30(23)36)32-20-22-34(10-4,11-5)12-6/h13-18H,7-12,19-22H2,1-6H3/p+2
InChIKeyDZUSPGGDDYCPOB-UHFFFAOYSA-P
MW494.72 g/mol
LogP5.04
Rot. Bonds14

About 2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium

2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium (PubChem CID 67449890) has the molecular formula C30H46N4O2+2 and a molecular weight of 494.72 g/mol. Its IUPAC name is 2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium.

Molecular Properties

Compound Name2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium
PubChem CID67449890
Molecular FormulaC30H46N4O2+2
Molecular Weight494.72 g/mol
Exact Mass494.36
IUPAC Name2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCNc1cccc2c1C(=O)c1cccc(NCC[N+](CC)(CC)CC)c1C2=O
InChIInChI=1S/C30H44N4O2/c1-7-33(8-2,9-3)21-19-31-25-17-13-15-23-27(25)29(35)24-16-14-18-26(28(24)30(23)36)32-20-22-34(10-4,11-5)12-6/h13-18H,7-12,19-22H2,1-6H3/p+2
InChIKeyDZUSPGGDDYCPOB-UHFFFAOYSA-P
XLogP5.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 55.04
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium?
The IUPAC name of 2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium (CID 67449890) is 2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium.
What is the SMILES notation for 2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium?
The canonical SMILES for 2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium is CC[N+](CC)(CC)CCNc1cccc2c1C(=O)c1cccc(NCC[N+](CC)(CC)CC)c1C2=O.
What is the InChIKey of 2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium?
The InChIKey is DZUSPGGDDYCPOB-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H44N4O2/c1-7-33(8-2,9-3)21-19-31-25-17-13-15-23-27(25)29(35)24-16-14-18-26(28(24)30(23)36)32-20-22-34(10-4,11-5)12-6/h13-18H,7-12,19-22H2,1-6H3/p+2.
What are the key properties of 2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium?
2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium has a molecular weight of 494.72 g/mol, XLogP of 5.04, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9,10-dioxo-5-[2-(triethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-triethylazanium is sourced from PubChem (CID 67449890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).