(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate

C31H37NO5S — CID 118490608

IUPAC(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C2=O
InChIInChI=1S/C31H37NO5S/c1-8-9-11-21-14-15-25-28-23(21)12-10-13-24(28)30(33)32(31(25)34)37-38(35,36)29-26(19(4)5)16-22(18(2)3)17-27(29)20(6)7/h10,12-20H,8-9,11H2,1-7H3
InChIKeyYXPGPBWQHBIXRY-UHFFFAOYSA-N
MW535.71 g/mol
LogP7.47
Rot. Bonds9

About (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate

(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 118490608) has the molecular formula C31H37NO5S and a molecular weight of 535.71 g/mol. Its IUPAC name is (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID118490608
Molecular FormulaC31H37NO5S
Molecular Weight535.71 g/mol
Exact Mass535.24
IUPAC Name(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C2=O
InChIInChI=1S/C31H37NO5S/c1-8-9-11-21-14-15-25-28-23(21)12-10-13-24(28)30(33)32(31(25)34)37-38(35,36)29-26(19(4)5)16-22(18(2)3)17-27(29)20(6)7/h10,12-20H,8-9,11H2,1-7H3
InChIKeyYXPGPBWQHBIXRY-UHFFFAOYSA-N
XLogP7.47
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 118490608) is (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate is CCCCc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C2=O.
What is the InChIKey of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is YXPGPBWQHBIXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5S/c1-8-9-11-21-14-15-25-28-23(21)12-10-13-24(28)30(33)32(31(25)34)37-38(35,36)29-26(19(4)5)16-22(18(2)3)17-27(29)20(6)7/h10,12-20H,8-9,11H2,1-7H3.
What are the key properties of (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
(6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 535.71 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 118490608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).