1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium

C35H47NO6S2 — CID 159946826

IUPAC1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C1/C(=C/C=C/C2=C([O-])c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H12O6S2.C16H36N/c20-18-12-6-1-3-8-14(12)26(22,23)16(18)10-5-11-17-19(21)13-7-2-4-9-15(13)27(17,24)25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-11,20H;5-16H2,1-4H3/q;+1/p-1/b10-5+,17-11-;
InChIKeyOBPDJHRIXLHIQW-ZPWHESMDSA-M
MW641.90 g/mol
LogP6.62
Rot. Bonds14

About 1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium

1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium (PubChem CID 159946826) has the molecular formula C35H47NO6S2 and a molecular weight of 641.90 g/mol. Its IUPAC name is 1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium.

Molecular Properties

Compound Name1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium
PubChem CID159946826
Molecular FormulaC35H47NO6S2
Molecular Weight641.90 g/mol
Exact Mass641.28
IUPAC Name1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C1/C(=C/C=C/C2=C([O-])c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21
InChIInChI=1S/C19H12O6S2.C16H36N/c20-18-12-6-1-3-8-14(12)26(22,23)16(18)10-5-11-17-19(21)13-7-2-4-9-15(13)27(17,24)25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-11,20H;5-16H2,1-4H3/q;+1/p-1/b10-5+,17-11-;
InChIKeyOBPDJHRIXLHIQW-ZPWHESMDSA-M
XLogP6.62
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.90
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium?
The IUPAC name of 1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium (CID 159946826) is 1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium.
What is the SMILES notation for 1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium?
The canonical SMILES for 1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C1/C(=C/C=C/C2=C([O-])c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium?
The InChIKey is OBPDJHRIXLHIQW-ZPWHESMDSA-M. The full InChI is InChI=1S/C19H12O6S2.C16H36N/c20-18-12-6-1-3-8-14(12)26(22,23)16(18)10-5-11-17-19(21)13-7-2-4-9-15(13)27(17,24)25;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h1-11,20H;5-16H2,1-4H3/q;+1/p-1/b10-5+,17-11-;.
What are the key properties of 1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium?
1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium has a molecular weight of 641.90 g/mol, XLogP of 6.62, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[(E,3Z)-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1-benzothiophen-3-olate;tetrabutylazanium is sourced from PubChem (CID 159946826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).