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

C48H49N4O2+ — CID 164729539

IUPAC2-(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
SMILESCCN(CCN1Cc2cccc3cccc(c23)C1)c1ccc(C2=C(O)C(C3C=CC(=[N+](CC)CCN4Cc5cccc6cccc(c56)C4)C=C3)C2=O)cc1
InChIInChI=1S/C48H48N4O2/c1-3-51(27-25-49-29-37-13-5-9-33-10-6-14-38(30-49)43(33)37)41-21-17-35(18-22-41)45-47(53)46(48(45)54)36-19-23-42(24-20-36)52(4-2)28-26-50-31-39-15-7-11-34-12-8-16-40(32-50)44(34)39/h5-24,35,45H,3-4,25-32H2,1-2H3/p+1/b51-41-
InChIKeyFKJODIGGMPGUKI-MMCWGZQDSA-O
MW713.95 g/mol
LogP8.53
Rot. Bonds11

About 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

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 (PubChem CID 164729539) has the molecular formula C48H49N4O2+ and a molecular weight of 713.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID164729539
Molecular FormulaC48H49N4O2+
Molecular Weight713.95 g/mol
Exact Mass713.39
IUPAC Name2-(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
SMILESCCN(CCN1Cc2cccc3cccc(c23)C1)c1ccc(C2=C(O)C(C3C=CC(=[N+](CC)CCN4Cc5cccc6cccc(c56)C4)C=C3)C2=O)cc1
InChIInChI=1S/C48H48N4O2/c1-3-51(27-25-49-29-37-13-5-9-33-10-6-14-38(30-49)43(33)37)41-21-17-35(18-22-41)45-47(53)46(48(45)54)36-19-23-42(24-20-36)52(4-2)28-26-50-31-39-15-7-11-34-12-8-16-40(32-50)44(34)39/h5-24,35,45H,3-4,25-32H2,1-2H3/p+1/b51-41-
InChIKeyFKJODIGGMPGUKI-MMCWGZQDSA-O
XLogP8.53
TPSA50.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.95
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(2E)-2-[3-[2-[[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-yl]-ethylamino]ethoxy]-2,3-dihydroinden-1-ylidene]-2-isocyanoacetonitrile
CID 167335092
2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
CID 154595527
3-[(4-ethoxy-4-oxobutyl)-[4-[3-[4-[(4-ethoxy-4-oxobutyl)-(3-oxidoperoxysulfanylpropyl)amino]phenyl]-2-oxido-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]azaniumyl]propane-1-sulfonate
CID 59538803
N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989160
N-[4-(diethylamino)phenyl]-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide
CID 108953408
1-[9-(diethylamino)-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 68892457
N-[4-(diethylamino)phenyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 46581827
3-[4-(diethylamino)anilino]-1-methyl-4-phenylpyrrole-2,5-dione
CID 110594541
1-[2-(N-ethyl-4-methylanilino)ethyl]piperidin-4-amine
CID 79327765
2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 154595452
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111390095

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CCN1Cc2cccc3cccc(c23)C1)c1ccc(C2=C(O)C(C3C=CC(=[N+](CC)CCN4Cc5cccc6cccc(c56)C4)C=C3)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is FKJODIGGMPGUKI-MMCWGZQDSA-O. The full InChI is InChI=1S/C48H48N4O2/c1-3-51(27-25-49-29-37-13-5-9-33-10-6-14-38(30-49)43(33)37)41-21-17-35(18-22-41)45-47(53)46(48(45)54)36-19-23-42(24-20-36)52(4-2)28-26-50-31-39-15-7-11-34-12-8-16-40(32-50)44(34)39/h5-24,35,45H,3-4,25-32H2,1-2H3/p+1/b51-41-.
What are the key properties of 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?
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 has a molecular weight of 713.95 g/mol, XLogP of 8.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164729539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).