(6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate

C27H24I3NO4 — CID 146370494

IUPAC(6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
SMILESCCCCCCCCc1ccc2c3c(cccc13)C(=O)N(OC(=O)c1c(I)ccc(I)c1I)C2=O
InChIInChI=1S/C27H24I3NO4/c1-2-3-4-5-6-7-9-16-12-13-19-22-17(16)10-8-11-18(22)25(32)31(26(19)33)35-27(34)23-20(28)14-15-21(29)24(23)30/h8,10-15H,2-7,9H2,1H3
InChIKeyCZLBQKFAYNREHU-UHFFFAOYSA-N
MW807.20 g/mol
LogP7.92
Rot. Bonds9

About (6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate

(6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate (PubChem CID 146370494) has the molecular formula C27H24I3NO4 and a molecular weight of 807.20 g/mol. Its IUPAC name is (6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name(6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
PubChem CID146370494
Molecular FormulaC27H24I3NO4
Molecular Weight807.20 g/mol
Exact Mass806.88
IUPAC Name(6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
SMILESCCCCCCCCc1ccc2c3c(cccc13)C(=O)N(OC(=O)c1c(I)ccc(I)c1I)C2=O
InChIInChI=1S/C27H24I3NO4/c1-2-3-4-5-6-7-9-16-12-13-19-22-17(16)10-8-11-18(22)25(32)31(26(19)33)35-27(34)23-20(28)14-15-21(29)24(23)30/h8,10-15H,2-7,9H2,1H3
InChIKeyCZLBQKFAYNREHU-UHFFFAOYSA-N
XLogP7.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.20
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370478
(1,3-dioxo-6-propylbenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370620
(6-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370616
(1,3-dioxo-6-tridecylbenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 139517183
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 167599327
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
(13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate
CID 87902888
[6-(2-methylpropyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] hexane-1-sulfonate
CID 153301258
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 118490608
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) bicyclo[2.2.1]heptane-2-sulfonate
CID 118490597
6-(2-aminoethyl)-2-ethylbenzo[de]isoquinoline-1,3-dione
CID 19103875
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

Frequently Asked Questions

What is the IUPAC name of (6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
The IUPAC name of (6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate (CID 146370494) is (6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate.
What is the SMILES notation for (6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
The canonical SMILES for (6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate is CCCCCCCCc1ccc2c3c(cccc13)C(=O)N(OC(=O)c1c(I)ccc(I)c1I)C2=O.
What is the InChIKey of (6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
The InChIKey is CZLBQKFAYNREHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24I3NO4/c1-2-3-4-5-6-7-9-16-12-13-19-22-17(16)10-8-11-18(22)25(32)31(26(19)33)35-27(34)23-20(28)14-15-21(29)24(23)30/h8,10-15H,2-7,9H2,1H3.
What are the key properties of (6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
(6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate has a molecular weight of 807.20 g/mol, XLogP of 7.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate is sourced from PubChem (CID 146370494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).