azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate

C20H17N7O5S — CID 121286158

IUPACazido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate
SMILES[N-]=[N+]=NCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(CCS(=O)(=O)ON=[N+]=[N-])C2=O
InChIInChI=1S/C20H17N7O5S/c21-24-23-11-4-2-1-3-6-14-9-10-17-18-15(14)7-5-8-16(18)19(28)27(20(17)29)12-13-33(30,31)32-26-25-22/h5,7-10H,1-2,4,11-13H2
InChIKeyPRTKJWGUKZNVCG-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.84
Rot. Bonds9

About azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate

azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate (PubChem CID 121286158) has the molecular formula C20H17N7O5S and a molecular weight of 467.47 g/mol. Its IUPAC name is azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate.

Molecular Properties

Compound Nameazido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate
PubChem CID121286158
Molecular FormulaC20H17N7O5S
Molecular Weight467.47 g/mol
Exact Mass467.10
IUPAC Nameazido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate
SMILES[N-]=[N+]=NCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(CCS(=O)(=O)ON=[N+]=[N-])C2=O
InChIInChI=1S/C20H17N7O5S/c21-24-23-11-4-2-1-3-6-14-9-10-17-18-15(14)7-5-8-16(18)19(28)27(20(17)29)12-13-33(30,31)32-26-25-22/h5,7-10H,1-2,4,11-13H2
InChIKeyPRTKJWGUKZNVCG-UHFFFAOYSA-N
XLogP3.84
TPSA178.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 122533858
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
CID 122533824
2-(2-azidoethyl)-6-(dimethylamino)benzo[de]isoquinoline-1,3-dione
CID 102499786
2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione
CID 56654880
6-hex-1-ynyl-2-hydroxybenzo[de]isoquinoline-1,3-dione;8-hex-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;methane
CID 145156636
(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 3-(trifluoromethyl)benzenesulfonate
CID 122533822
buta-1,3-diene;ethane;formaldehyde;(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563386
1-(3-azidopropyl)indole-2,3-dione
CID 71540686
4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]benzonitrile
CID 102216269
6-[2-(4-octoxynaphthalen-1-yl)ethynyl]-2-octylbenzo[de]isoquinoline-1,3-dione
CID 102221338
6-[2-(4-chlorophenyl)ethynyl]-2-hexylbenzo[de]isoquinoline-1,3-dione
CID 102216273
2-butyl-6-[2-[4-(N-[4-[2-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)ethynyl]phenyl]anilino)phenyl]ethynyl]benzo[de]isoquinoline-1,3-dione
CID 102398867

Frequently Asked Questions

What is the IUPAC name of azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate?
The IUPAC name of azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate (CID 121286158) is azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate.
What is the SMILES notation for azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate?
The canonical SMILES for azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate is [N-]=[N+]=NCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(CCS(=O)(=O)ON=[N+]=[N-])C2=O.
What is the InChIKey of azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate?
The InChIKey is PRTKJWGUKZNVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O5S/c21-24-23-11-4-2-1-3-6-14-9-10-17-18-15(14)7-5-8-16(18)19(28)27(20(17)29)12-13-33(30,31)32-26-25-22/h5,7-10H,1-2,4,11-13H2.
What are the key properties of azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate?
azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate has a molecular weight of 467.47 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azido 2-[6-(6-azidohex-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethanesulfonate is sourced from PubChem (CID 121286158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).