5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione

C36H44N2O2 — CID 59480571

IUPAC5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione
SMILESCCCCCC(CC)n1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3C(CC)CCCCC
InChIInChI=1S/C36H44N2O2/c1-5-9-11-17-25(7-3)37-31-21-15-13-19-27(31)35(39)29-24-34-30(23-33(29)37)36(40)28-20-14-16-22-32(28)38(34)26(8-4)18-12-10-6-2/h13-16,19-26H,5-12,17-18H2,1-4H3
InChIKeyZYDQDNVWKHHCBX-UHFFFAOYSA-N
MW536.76 g/mol
LogP9.69
Rot. Bonds12

About 5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione

5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione (PubChem CID 59480571) has the molecular formula C36H44N2O2 and a molecular weight of 536.76 g/mol. Its IUPAC name is 5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione
PubChem CID59480571
Molecular FormulaC36H44N2O2
Molecular Weight536.76 g/mol
Exact Mass536.34
IUPAC Name5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione
SMILESCCCCCC(CC)n1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3C(CC)CCCCC
InChIInChI=1S/C36H44N2O2/c1-5-9-11-17-25(7-3)37-31-21-15-13-19-27(31)35(39)29-24-34-30(23-33(29)37)36(40)28-20-14-16-22-32(28)38(34)26(8-4)18-12-10-6-2/h13-16,19-26H,5-12,17-18H2,1-4H3
InChIKeyZYDQDNVWKHHCBX-UHFFFAOYSA-N
XLogP9.69
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione (CID 59480571) is 5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione is CCCCCC(CC)n1c2ccccc2c(=O)c2cc3c(cc21)c(=O)c1ccccc1n3C(CC)CCCCC.
What is the InChIKey of 5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione?
The InChIKey is ZYDQDNVWKHHCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O2/c1-5-9-11-17-25(7-3)37-31-21-15-13-19-27(31)35(39)29-24-34-30(23-33(29)37)36(40)28-20-14-16-22-32(28)38(34)26(8-4)18-12-10-6-2/h13-16,19-26H,5-12,17-18H2,1-4H3.
What are the key properties of 5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione?
5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione has a molecular weight of 536.76 g/mol, XLogP of 9.69, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 59480571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).