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

C26H22I3NO4 — CID 146370478

IUPAC(6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
SMILESCCCCCCCc1ccc2c3c(cccc13)C(=O)N(OC(=O)c1c(I)ccc(I)c1I)C2=O
InChIInChI=1S/C26H22I3NO4/c1-2-3-4-5-6-8-15-11-12-18-21-16(15)9-7-10-17(21)24(31)30(25(18)32)34-26(33)22-19(27)13-14-20(28)23(22)29/h7,9-14H,2-6,8H2,1H3
InChIKeyDHIUOAMZQMQIRH-UHFFFAOYSA-N
MW793.18 g/mol
LogP7.53
Rot. Bonds8

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

(6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate (PubChem CID 146370478) has the molecular formula C26H22I3NO4 and a molecular weight of 793.18 g/mol. Its IUPAC name is (6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name(6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
PubChem CID146370478
Molecular FormulaC26H22I3NO4
Molecular Weight793.18 g/mol
Exact Mass792.87
IUPAC Name(6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
SMILESCCCCCCCc1ccc2c3c(cccc13)C(=O)N(OC(=O)c1c(I)ccc(I)c1I)C2=O
InChIInChI=1S/C26H22I3NO4/c1-2-3-4-5-6-8-15-11-12-18-21-16(15)9-7-10-17(21)24(31)30(25(18)32)34-26(33)22-19(27)13-14-20(28)23(22)29/h7,9-14H,2-6,8H2,1H3
InChIKeyDHIUOAMZQMQIRH-UHFFFAOYSA-N
XLogP7.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.18
LogP ≤ 57.53
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'}

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

(6-octyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate
CID 146370494
(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-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
The IUPAC name of (6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate (CID 146370478) is (6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate.
What is the SMILES notation for (6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
The canonical SMILES for (6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate is CCCCCCCc1ccc2c3c(cccc13)C(=O)N(OC(=O)c1c(I)ccc(I)c1I)C2=O.
What is the InChIKey of (6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
The InChIKey is DHIUOAMZQMQIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22I3NO4/c1-2-3-4-5-6-8-15-11-12-18-21-16(15)9-7-10-17(21)24(31)30(25(18)32)34-26(33)22-19(27)13-14-20(28)23(22)29/h7,9-14H,2-6,8H2,1H3.
What are the key properties of (6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate?
(6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate has a molecular weight of 793.18 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-heptyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,3,6-triiodobenzoate is sourced from PubChem (CID 146370478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).