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

C53H54N2O13S2 — CID 172563386

IUPACbuta-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
SMILESC=CC=C.C=O.CC.CCCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)Oc1cccc(OS(=O)(=O)ON3C(=O)c4cccc5c(C#CCCCCCC)ccc(c45)C3=O)c1)C2=O
InChIInChI=1S/C46H40N2O12S2.C4H6.C2H6.CH2O/c1-3-5-7-9-11-13-18-31-26-28-39-41-35(31)22-16-24-37(41)43(49)47(45(39)51)59-61(53,54)57-33-20-15-21-34(30-33)58-62(55,56)60-48-44(50)38-25-17-23-36-32(19-14-12-10-8-6-4-2)27-29-40(42(36)38)46(48)52;1-3-4-2;2*1-2/h15-17,20-30H,3-12H2,1-2H3;3-4H,1-2H2;1-2H3;1H2
InChIKeyITHUWUSDRALFME-UHFFFAOYSA-N
MW991.15 g/mol
LogP10.54
Rot. Bonds17

About 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

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 (PubChem CID 172563386) has the molecular formula C53H54N2O13S2 and a molecular weight of 991.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebuta-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
PubChem CID172563386
Molecular FormulaC53H54N2O13S2
Molecular Weight991.15 g/mol
Exact Mass990.31
IUPAC Namebuta-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
SMILESC=CC=C.C=O.CC.CCCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)Oc1cccc(OS(=O)(=O)ON3C(=O)c4cccc5c(C#CCCCCCC)ccc(c45)C3=O)c1)C2=O
InChIInChI=1S/C46H40N2O12S2.C4H6.C2H6.CH2O/c1-3-5-7-9-11-13-18-31-26-28-39-41-35(31)22-16-24-37(41)43(49)47(45(39)51)59-61(53,54)57-33-20-15-21-34(30-33)58-62(55,56)60-48-44(50)38-25-17-23-36-32(19-14-12-10-8-6-4-2)27-29-40(42(36)38)46(48)52;1-3-4-2;2*1-2/h15-17,20-30H,3-12H2,1-2H3;3-4H,1-2H2;1-2H3;1H2
InChIKeyITHUWUSDRALFME-UHFFFAOYSA-N
XLogP10.54
TPSA197.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.15
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 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

(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
(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
(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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC=C.C=O.CC.CCCCCCC#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)Oc1cccc(OS(=O)(=O)ON3C(=O)c4cccc5c(C#CCCCCCC)ccc(c45)C3=O)c1)C2=O.
What is the InChIKey of 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?
The InChIKey is ITHUWUSDRALFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2O12S2.C4H6.C2H6.CH2O/c1-3-5-7-9-11-13-18-31-26-28-39-41-35(31)22-16-24-37(41)43(49)47(45(39)51)59-61(53,54)57-33-20-15-21-34(30-33)58-62(55,56)60-48-44(50)38-25-17-23-36-32(19-14-12-10-8-6-4-2)27-29-40(42(36)38)46(48)52;1-3-4-2;2*1-2/h15-17,20-30H,3-12H2,1-2H3;3-4H,1-2H2;1-2H3;1H2.
What are the key properties of 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?
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 has a molecular weight of 991.15 g/mol, XLogP of 10.54, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172563386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).