2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione

C35H29N3O2 — CID 176896515

IUPAC2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(NCC/N=C/c4ccc5ccc6cccc7ccc4c5c67)ccc(c23)C1=O
InChIInChI=1S/C35H29N3O2/c1-2-3-20-38-34(39)28-9-5-8-27-30(17-16-29(33(27)28)35(38)40)37-19-18-36-21-25-13-12-24-11-10-22-6-4-7-23-14-15-26(25)32(24)31(22)23/h4-17,21,37H,2-3,18-20H2,1H3/b36-21+
InChIKeyYUTWMNXLXBFROY-QLQYKETESA-N
MW523.64 g/mol
LogP7.66
Rot. Bonds8

About 2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione

2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione (PubChem CID 176896515) has the molecular formula C35H29N3O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione
PubChem CID176896515
Molecular FormulaC35H29N3O2
Molecular Weight523.64 g/mol
Exact Mass523.23
IUPAC Name2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(NCC/N=C/c4ccc5ccc6cccc7ccc4c5c67)ccc(c23)C1=O
InChIInChI=1S/C35H29N3O2/c1-2-3-20-38-34(39)28-9-5-8-27-30(17-16-29(33(27)28)35(38)40)37-19-18-36-21-25-13-12-24-11-10-22-6-4-7-23-14-15-26(25)32(24)31(22)23/h4-17,21,37H,2-3,18-20H2,1H3/b36-21+
InChIKeyYUTWMNXLXBFROY-QLQYKETESA-N
XLogP7.66
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-butyl-6-[2-[[2-hydroxy-3-(2-hydroxyphenyl)phenyl]methylideneamino]ethylamino]benzo[de]isoquinoline-1,3-dione
CID 136695343
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one
CID 102581507
N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide
CID 178067786
2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione
CID 70689394
6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
CID 149458345
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione (CID 176896515) is 2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2cccc3c(NCC/N=C/c4ccc5ccc6cccc7ccc4c5c67)ccc(c23)C1=O.
What is the InChIKey of 2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione?
The InChIKey is YUTWMNXLXBFROY-QLQYKETESA-N. The full InChI is InChI=1S/C35H29N3O2/c1-2-3-20-38-34(39)28-9-5-8-27-30(17-16-29(33(27)28)35(38)40)37-19-18-36-21-25-13-12-24-11-10-22-6-4-7-23-14-15-26(25)32(24)31(22)23/h4-17,21,37H,2-3,18-20H2,1H3/b36-21+.
What are the key properties of 2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione?
2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione has a molecular weight of 523.64 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[2-(pyren-1-ylmethylideneamino)ethylamino]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 176896515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).