(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate

C42H32N2O12S2 — CID 172563362

IUPAC(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
SMILESCCCCC#Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)Oc1cccc(OS(=O)(=O)ON3C(=O)c4cccc5cc(C#CCCCC)cc(c45)C3=O)c1)C2=O
InChIInChI=1S/C42H32N2O12S2/c1-3-5-7-9-14-27-22-29-16-11-20-33-37(29)35(24-27)41(47)43(39(33)45)55-57(49,50)53-31-18-13-19-32(26-31)54-58(51,52)56-44-40(46)34-21-12-17-30-23-28(15-10-8-6-4-2)25-36(38(30)34)42(44)48/h11-13,16-26H,3-8H2,1-2H3
InChIKeyJTZVEYSXXCVPCN-UHFFFAOYSA-N
MW820.85 g/mol
LogP6.78
Rot. Bonds12

About (5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate

(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate (PubChem CID 172563362) has the molecular formula C42H32N2O12S2 and a molecular weight of 820.85 g/mol. Its IUPAC name is (5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate.

Molecular Properties

Compound Name(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
PubChem CID172563362
Molecular FormulaC42H32N2O12S2
Molecular Weight820.85 g/mol
Exact Mass820.14
IUPAC Name(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
SMILESCCCCC#Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)Oc1cccc(OS(=O)(=O)ON3C(=O)c4cccc5cc(C#CCCCC)cc(c45)C3=O)c1)C2=O
InChIInChI=1S/C42H32N2O12S2/c1-3-5-7-9-14-27-22-29-16-11-20-33-37(29)35(24-27)41(47)43(39(33)45)55-57(49,50)53-31-18-13-19-32(26-31)54-58(51,52)56-44-40(46)34-21-12-17-30-23-28(15-10-8-6-4-2)25-36(38(30)34)42(44)48/h11-13,16-26H,3-8H2,1-2H3
InChIKeyJTZVEYSXXCVPCN-UHFFFAOYSA-N
XLogP6.78
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.85
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate with MolForge

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Launch Full Analysis

Related Compounds

(1,3-Dioxobenzo[de]isoquinolin-2-yl) ethyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;(1,3-dioxobenzo[de]isoquinolin-2-yl) trifluoromethyl sulfite
CID 90695088
(1,3-Dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite;2-methylbenzo[de]isoquinoline-1,3-dione
CID 53674780
2-Heptadecoxybenzo[de]isoquinoline-1,3-dione;2-phenylperoxysulfanyloxybenzo[de]isoquinoline-1,3-dione
CID 91115238
(6-Oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563364
(1,3-Dioxobenzo[de]isoquinolin-2-yl) phenyl sulfate;ethane
CID 172563369
(1,3-Dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563384
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
(6-Hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [4-(6-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563393
(5-Oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563394
(6-Hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(6-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563398
(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 172563387

Frequently Asked Questions

What is the IUPAC name of (5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?
The IUPAC name of (5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate (CID 172563362) is (5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate.
What is the SMILES notation for (5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?
The canonical SMILES for (5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate is CCCCC#Cc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)Oc1cccc(OS(=O)(=O)ON3C(=O)c4cccc5cc(C#CCCCC)cc(c45)C3=O)c1)C2=O.
What is the InChIKey of (5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?
The InChIKey is JTZVEYSXXCVPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2O12S2/c1-3-5-7-9-14-27-22-29-16-11-20-33-37(29)35(24-27)41(47)43(39(33)45)55-57(49,50)53-31-18-13-19-32(26-31)54-58(51,52)56-44-40(46)34-21-12-17-30-23-28(15-10-8-6-4-2)25-36(38(30)34)42(44)48/h11-13,16-26H,3-8H2,1-2H3.
What are the key properties of (5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?
(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate has a molecular weight of 820.85 g/mol, XLogP of 6.78, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate is sourced from PubChem (CID 172563362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).