2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione

C55H65N8O4+3 — CID 58261046

IUPAC2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(CCCCCC[n+]4ccn(CCCCn5cc[n+](CCCCCCc6ccc7c8c(cccc68)C(=O)N(CCCn6cc[n+](C)c6)C7=O)c5)c4)ccc(c23)C1=O
InChIInChI=1S/C55H65N8O4/c1-3-62-52(64)46-21-14-19-44-42(23-25-48(50(44)46)53(62)65)17-8-4-6-10-27-58-35-37-60(40-58)29-12-13-30-61-38-36-59(41-61)28-11-7-5-9-18-43-24-26-49-51-45(43)20-15-22-47(51)54(66)63(55(49)67)32-16-31-57-34-33-56(2)39-57/h14-15,19-26,33-41H,3-13,16-18,27-32H2,1-2H3/q+3
InChIKeyMYQZPIRTZOQSKS-UHFFFAOYSA-N
MW902.18 g/mol
LogP8.19
Rot. Bonds24

About 2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione

2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 58261046) has the molecular formula C55H65N8O4+3 and a molecular weight of 902.18 g/mol. Its IUPAC name is 2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
PubChem CID58261046
Molecular FormulaC55H65N8O4+3
Molecular Weight902.18 g/mol
Exact Mass901.51
IUPAC Name2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(CCCCCC[n+]4ccn(CCCCn5cc[n+](CCCCCCc6ccc7c8c(cccc68)C(=O)N(CCCn6cc[n+](C)c6)C7=O)c5)c4)ccc(c23)C1=O
InChIInChI=1S/C55H65N8O4/c1-3-62-52(64)46-21-14-19-44-42(23-25-48(50(44)46)53(62)65)17-8-4-6-10-27-58-35-37-60(40-58)29-12-13-30-61-38-36-59(41-61)28-11-7-5-9-18-43-24-26-49-51-45(43)20-15-22-47(51)54(66)63(55(49)67)32-16-31-57-34-33-56(2)39-57/h14-15,19-26,33-41H,3-13,16-18,27-32H2,1-2H3/q+3
InChIKeyMYQZPIRTZOQSKS-UHFFFAOYSA-N
XLogP8.19
TPSA101.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.18
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-(3-(1H-imidazol-1-yl)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2850555
2-[3-(3-Benzylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione bromide
CID 171347893
2-[3-(3-Methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
CID 171349340
2-[3-(3-Ethylimidazol-1-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
CID 171352827
2,7-Bis(3-(1h-imidazol-1-yl)propyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2h,7h)-tetraone
CID 10116797
[(3S)-3-butyl-4-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;[(3S)-3-butyl-4-[[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 88411457
3,6,13,16-Tetrazahexacyclo[9.9.2.02,6.08,21.013,17.018,22]docosa-1(21),2,4,8,10,14,16,18(22),19-nonaene-7,12-dione
CID 59348093
3,6,13,16-Tetrazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2,4,8,10,12,14,18(22),19-nonaene-7,17-dione
CID 59348106
1,1'-(Naphthalene-1,4-diyldicarbonyl)bis(1H-imidazole)
CID 139070429
6,13-Bis[3-(3-methylimidazol-3-ium-1-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
CID 139148419
bis(6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);tetrabromide;tetrahydrate
CID 139176247
bis(6,13-bis[3-(1H-imidazol-3-ium-3-yl)propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone);tetrachloride;tetrahydrate
CID 139176249

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione (CID 58261046) is 2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione is CCN1C(=O)c2cccc3c(CCCCCC[n+]4ccn(CCCCn5cc[n+](CCCCCCc6ccc7c8c(cccc68)C(=O)N(CCCn6cc[n+](C)c6)C7=O)c5)c4)ccc(c23)C1=O.
What is the InChIKey of 2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is MYQZPIRTZOQSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65N8O4/c1-3-62-52(64)46-21-14-19-44-42(23-25-48(50(44)46)53(62)65)17-8-4-6-10-27-58-35-37-60(40-58)29-12-13-30-61-38-36-59(41-61)28-11-7-5-9-18-43-24-26-49-51-45(43)20-15-22-47(51)54(66)63(55(49)67)32-16-31-57-34-33-56(2)39-57/h14-15,19-26,33-41H,3-13,16-18,27-32H2,1-2H3/q+3.
What are the key properties of 2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 902.18 g/mol, XLogP of 8.19, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[6-[3-[4-[3-[6-[2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]hexyl]imidazol-3-ium-1-yl]butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 58261046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).