2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium

C37H32ClN2O10S2+ — CID 90711051

IUPAC2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESO=C1C(=CC(Cl)=CC2=C([O-])c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21.c1c[n+](CC2OCCO2)ccc1-c1cc[n+](CC2OCCO2)cc1
InChIInChI=1S/C19H11ClO6S2.C18H22N2O4/c20-11(9-16-18(21)12-5-1-3-7-14(12)27(16,23)24)10-17-19(22)13-6-2-4-8-15(13)28(17,25)26;1-5-19(13-17-21-9-10-22-17)6-2-15(1)16-3-7-20(8-4-16)14-18-23-11-12-24-18/h1-10,21H;1-8,17-18H,9-14H2/q;+2/p-1
InChIKeyHMTBNJIIJLTMDF-UHFFFAOYSA-M
MW764.25 g/mol
LogP2.85
Rot. Bonds7

About 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium

2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 90711051) has the molecular formula C37H32ClN2O10S2+ and a molecular weight of 764.25 g/mol. Its IUPAC name is 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID90711051
Molecular FormulaC37H32ClN2O10S2+
Molecular Weight764.25 g/mol
Exact Mass763.12
IUPAC Name2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESO=C1C(=CC(Cl)=CC2=C([O-])c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21.c1c[n+](CC2OCCO2)ccc1-c1cc[n+](CC2OCCO2)cc1
InChIInChI=1S/C19H11ClO6S2.C18H22N2O4/c20-11(9-16-18(21)12-5-1-3-7-14(12)27(16,23)24)10-17-19(22)13-6-2-4-8-15(13)28(17,25)26;1-5-19(13-17-21-9-10-22-17)6-2-15(1)16-3-7-20(8-4-16)14-18-23-11-12-24-18/h1-10,21H;1-8,17-18H,9-14H2/q;+2/p-1
InChIKeyHMTBNJIIJLTMDF-UHFFFAOYSA-M
XLogP2.85
TPSA153.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 90711051) is 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium is O=C1C(=CC(Cl)=CC2=C([O-])c3ccccc3S2(=O)=O)S(=O)(=O)c2ccccc21.c1c[n+](CC2OCCO2)ccc1-c1cc[n+](CC2OCCO2)cc1.
What is the InChIKey of 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is HMTBNJIIJLTMDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H11ClO6S2.C18H22N2O4/c20-11(9-16-18(21)12-5-1-3-7-14(12)27(16,23)24)10-17-19(22)13-6-2-4-8-15(13)28(17,25)26;1-5-19(13-17-21-9-10-22-17)6-2-15(1)16-3-7-20(8-4-16)14-18-23-11-12-24-18/h1-10,21H;1-8,17-18H,9-14H2/q;+2/p-1.
What are the key properties of 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 764.25 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1,3-dioxolan-2-ylmethyl)-4-[1-(1,3-dioxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 90711051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).