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

C40H54N7O2+3 — CID 58261044

IUPAC2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCC[n+]1ccn(CCCCn2cc[n+](CCCCCCc3ccc4c5c(cccc35)C(=O)N(CCCn3cc[n+](C)c3)C4=O)c2)c1
InChIInChI=1S/C40H54N7O2/c1-3-4-8-19-43-27-29-45(32-43)21-10-11-22-46-30-28-44(33-46)20-9-6-5-7-14-34-17-18-37-38-35(34)15-12-16-36(38)39(48)47(40(37)49)24-13-23-42-26-25-41(2)31-42/h12,15-18,25-33H,3-11,13-14,19-24H2,1-2H3/q+3
InChIKeyVVKUNXSTJJRSLE-UHFFFAOYSA-N
MW664.92 g/mol
LogP5.80
Rot. Bonds20

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

2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 58261044) has the molecular formula C40H54N7O2+3 and a molecular weight of 664.92 g/mol. Its IUPAC name is 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
PubChem CID58261044
Molecular FormulaC40H54N7O2+3
Molecular Weight664.92 g/mol
Exact Mass664.43
IUPAC Name2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCC[n+]1ccn(CCCCn2cc[n+](CCCCCCc3ccc4c5c(cccc35)C(=O)N(CCCn3cc[n+](C)c3)C4=O)c2)c1
InChIInChI=1S/C40H54N7O2/c1-3-4-8-19-43-27-29-45(32-43)21-10-11-22-46-30-28-44(33-46)20-9-6-5-7-14-34-17-18-37-38-35(34)15-12-16-36(38)39(48)47(40(37)49)24-13-23-42-26-25-41(2)31-42/h12,15-18,25-33H,3-11,13-14,19-24H2,1-2H3/q+3
InChIKeyVVKUNXSTJJRSLE-UHFFFAOYSA-N
XLogP5.80
TPSA63.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.92
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-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

6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione
CID 58261039
6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
CID 171352515
1,3-bis[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102441081
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride
CID 23182143

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione (CID 58261044) is 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione is CCCCC[n+]1ccn(CCCCn2cc[n+](CCCCCCc3ccc4c5c(cccc35)C(=O)N(CCCn3cc[n+](C)c3)C4=O)c2)c1.
What is the InChIKey of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is VVKUNXSTJJRSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N7O2/c1-3-4-8-19-43-27-29-45(32-43)21-10-11-22-46-30-28-44(33-46)20-9-6-5-7-14-34-17-18-37-38-35(34)15-12-16-36(38)39(48)47(40(37)49)24-13-23-42-26-25-41(2)31-42/h12,15-18,25-33H,3-11,13-14,19-24H2,1-2H3/q+3.
What are the key properties of 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione?
2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 664.92 g/mol, XLogP of 5.80, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylimidazol-3-ium-1-yl)propyl]-6-[6-[3-[4-(3-pentylimidazol-3-ium-1-yl)butyl]imidazol-1-ium-1-yl]hexyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 58261044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).