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

C46H39N2O6S2+ — CID 91543536

IUPAC2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O.CC(c1ccccc1)[n+]1ccc(-c2cc[n+](C(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2.C20H14O6S2/c1-21(23-9-5-3-6-10-23)27-17-13-25(14-18-27)26-15-19-28(20-16-26)22(2)24-11-7-4-8-12-24;1-12(10-17-19(21)13-6-2-4-8-15(13)27(17,23)24)11-18-20(22)14-7-3-5-9-16(14)28(18,25)26/h3-22H,1-2H3;2-11,21H,1H3/q+2;/p-1
InChIKeyWXYVGQUYVCYDMJ-UHFFFAOYSA-M
MW779.96 g/mol
LogP7.15
Rot. Bonds7

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

2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 91543536) has the molecular formula C46H39N2O6S2+ and a molecular weight of 779.96 g/mol. Its IUPAC name is 2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID91543536
Molecular FormulaC46H39N2O6S2+
Molecular Weight779.96 g/mol
Exact Mass779.22
IUPAC Name2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O.CC(c1ccccc1)[n+]1ccc(-c2cc[n+](C(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2.C20H14O6S2/c1-21(23-9-5-3-6-10-23)27-17-13-25(14-18-27)26-15-19-28(20-16-26)22(2)24-11-7-4-8-12-24;1-12(10-17-19(21)13-6-2-4-8-15(13)27(17,23)24)11-18-20(22)14-7-3-5-9-16(14)28(18,25)26/h3-22H,1-2H3;2-11,21H,1H3/q+2;/p-1
InChIKeyWXYVGQUYVCYDMJ-UHFFFAOYSA-M
XLogP7.15
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.96
LogP ≤ 57.15
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 91543536) is 2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium is CC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O.CC(c1ccccc1)[n+]1ccc(-c2cc[n+](C(C)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is WXYVGQUYVCYDMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26N2.C20H14O6S2/c1-21(23-9-5-3-6-10-23)27-17-13-25(14-18-27)26-15-19-28(20-16-26)22(2)24-11-7-4-8-12-24;1-12(10-17-19(21)13-6-2-4-8-15(13)27(17,23)24)11-18-20(22)14-7-3-5-9-16(14)28(18,25)26/h3-22H,1-2H3;2-11,21H,1H3/q+2;/p-1.
What are the key properties of 2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 779.96 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(1-phenylethyl)-4-[1-(1-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 91543536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).