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

C27H31N5O2+2 — CID 58261039

IUPAC6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione
SMILESC[n+]1ccn(CCCCc2ccc3c4c(cccc24)C(=O)N(CCCn2cc[n+](C)c2)C3=O)c1
InChIInChI=1S/C27H31N5O2/c1-28-15-17-30(19-28)12-4-3-7-21-10-11-24-25-22(21)8-5-9-23(25)26(33)32(27(24)34)14-6-13-31-18-16-29(2)20-31/h5,8-11,15-20H,3-4,6-7,12-14H2,1-2H3/q+2
InChIKeyZUSKWTMXWAKMQQ-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.80
Rot. Bonds9

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

6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 58261039) has the molecular formula C27H31N5O2+2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione
PubChem CID58261039
Molecular FormulaC27H31N5O2+2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione
SMILESC[n+]1ccn(CCCCc2ccc3c4c(cccc24)C(=O)N(CCCn2cc[n+](C)c2)C3=O)c1
InChIInChI=1S/C27H31N5O2/c1-28-15-17-30(19-28)12-4-3-7-21-10-11-24-25-22(21)8-5-9-23(25)26(33)32(27(24)34)14-6-13-31-18-16-29(2)20-31/h5,8-11,15-20H,3-4,6-7,12-14H2,1-2H3/q+2
InChIKeyZUSKWTMXWAKMQQ-UHFFFAOYSA-N
XLogP2.80
TPSA55.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
6-ethylsulfanyl-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione iodide
CID 171352515
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
6-bromo-2-[5-[3-[(2,4-difluorophenyl)methyl]imidazol-3-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide
CID 56676567
6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione
CID 14281449
4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine
CID 158797248
6-(2-aminoethyl)-2-ethylbenzo[de]isoquinoline-1,3-dione
CID 19103875
5-(1,3-dioxo-2-pentylbenzo[de]isoquinolin-6-yl)-16-pentyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102021514
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
6-(2-methoxyethyl)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 143238258
6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
CID 2932134

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 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) is 6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione is C[n+]1ccn(CCCCc2ccc3c4c(cccc24)C(=O)N(CCCn2cc[n+](C)c2)C3=O)c1.
What is the InChIKey of 6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is ZUSKWTMXWAKMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-28-15-17-30(19-28)12-4-3-7-21-10-11-24-25-22(21)8-5-9-23(25)26(33)32(27(24)34)14-6-13-31-18-16-29(2)20-31/h5,8-11,15-20H,3-4,6-7,12-14H2,1-2H3/q+2.
What are the key properties of 6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione?
6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 457.58 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 58261039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).