2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium

C49H49N4O6+ — CID 170528938

IUPAC2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium
SMILESCCN(CCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(C2=C(O)C(C3CCC([N+](C)(CC)CCN4C(=O)c5cccc6cccc(c56)C4=O)CC3)C2=O)cc1
InChIInChI=1S/C49H48N4O6/c1-4-50(26-27-51-46(56)36-14-6-10-30-11-7-15-37(40(30)36)47(51)57)34-22-18-32(19-23-34)42-44(54)43(45(42)55)33-20-24-35(25-21-33)53(3,5-2)29-28-52-48(58)38-16-8-12-31-13-9-17-39(41(31)38)49(52)59/h6-19,22-23,33,35,43H,4-5,20-21,24-29H2,1-3H3/p+1
InChIKeyJAHMRLQLSVKHRD-UHFFFAOYSA-O
MW789.95 g/mol
LogP7.91
Rot. Bonds12

About 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium

2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium (PubChem CID 170528938) has the molecular formula C49H49N4O6+ and a molecular weight of 789.95 g/mol. Its IUPAC name is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium.

Molecular Properties

Compound Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium
PubChem CID170528938
Molecular FormulaC49H49N4O6+
Molecular Weight789.95 g/mol
Exact Mass789.36
IUPAC Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium
SMILESCCN(CCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(C2=C(O)C(C3CCC([N+](C)(CC)CCN4C(=O)c5cccc6cccc(c56)C4=O)CC3)C2=O)cc1
InChIInChI=1S/C49H48N4O6/c1-4-50(26-27-51-46(56)36-14-6-10-30-11-7-15-37(40(30)36)47(51)57)34-22-18-32(19-23-34)42-44(54)43(45(42)55)33-20-24-35(25-21-33)53(3,5-2)29-28-52-48(58)38-16-8-12-31-13-9-17-39(41(31)38)49(52)59/h6-19,22-23,33,35,43H,4-5,20-21,24-29H2,1-3H3/p+1
InChIKeyJAHMRLQLSVKHRD-UHFFFAOYSA-O
XLogP7.91
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.95
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dihydrobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 164729539
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea
CID 132541612
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide
CID 46888353
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143501202
N-cyclohexyl-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-ethylbutanamide
CID 18156103
tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 170689434
2-[2-(4-hydroxypiperidin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 21393697
2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978
N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 19172195
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 71175485

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium?
The IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium (CID 170528938) is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium.
What is the SMILES notation for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium?
The canonical SMILES for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium is CCN(CCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(C2=C(O)C(C3CCC([N+](C)(CC)CCN4C(=O)c5cccc6cccc(c56)C4=O)CC3)C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium?
The InChIKey is JAHMRLQLSVKHRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H48N4O6/c1-4-50(26-27-51-46(56)36-14-6-10-30-11-7-15-37(40(30)36)47(51)57)34-22-18-32(19-23-34)42-44(54)43(45(42)55)33-20-24-35(25-21-33)53(3,5-2)29-28-52-48(58)38-16-8-12-31-13-9-17-39(41(31)38)49(52)59/h6-19,22-23,33,35,43H,4-5,20-21,24-29H2,1-3H3/p+1.
What are the key properties of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium?
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium has a molecular weight of 789.95 g/mol, XLogP of 7.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-[4-[3-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-ethylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexyl]-ethyl-methylazanium is sourced from PubChem (CID 170528938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).