6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium

C76H77N4O14S4+ — CID 90908506

IUPAC6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium
SMILESCC(C=CC=C1C(=O)c2ccccc2S1(=O)=O)=CC1=C([O-])c2ccccc2S1(=O)=O.CC[NH+](CC)CC.Cc1ccc2c(c1)S(=O)(=O)C(=CC=C(C=CC1=C([O-])c3ccc(C)cc3S1(=O)=O)c1ccncc1)C2=O.c1c[n+](CC2CCCO2)ccc1-c1cc[n+](CC2CCCO2)cc1
InChIInChI=1S/C28H21NO6S2.C22H16O6S2.C20H26N2O2.C6H15N/c1-17-3-7-21-25(15-17)36(32,33)23(27(21)30)9-5-19(20-11-13-29-14-12-20)6-10-24-28(31)22-8-4-18(2)16-26(22)37(24,34)35;1-14(13-20-22(24)16-9-3-5-11-18(16)30(20,27)28)7-6-12-19-21(23)15-8-2-4-10-17(15)29(19,25)26;1-3-19(23-13-1)15-21-9-5-17(6-10-21)18-7-11-22(12-8-18)16-20-4-2-14-24-20;1-4-7(5-2)6-3/h3-16,30H,1-2H3;2-13,24H,1H3;5-12,19-20H,1-4,13-16H2;4-6H2,1-3H3/q;;+2;/p-1
InChIKeyREQPYCRQYZOPQI-UHFFFAOYSA-M
MW1398.73 g/mol
LogP8.49
Rot. Bonds15

About 6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium

6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium (PubChem CID 90908506) has the molecular formula C76H77N4O14S4+ and a molecular weight of 1398.73 g/mol. Its IUPAC name is 6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium.

Molecular Properties

Compound Name6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium
PubChem CID90908506
Molecular FormulaC76H77N4O14S4+
Molecular Weight1398.73 g/mol
Exact Mass1397.43
IUPAC Name6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium
SMILESCC(C=CC=C1C(=O)c2ccccc2S1(=O)=O)=CC1=C([O-])c2ccccc2S1(=O)=O.CC[NH+](CC)CC.Cc1ccc2c(c1)S(=O)(=O)C(=CC=C(C=CC1=C([O-])c3ccc(C)cc3S1(=O)=O)c1ccncc1)C2=O.c1c[n+](CC2CCCO2)ccc1-c1cc[n+](CC2CCCO2)cc1
InChIInChI=1S/C28H21NO6S2.C22H16O6S2.C20H26N2O2.C6H15N/c1-17-3-7-21-25(15-17)36(32,33)23(27(21)30)9-5-19(20-11-13-29-14-12-20)6-10-24-28(31)22-8-4-18(2)16-26(22)37(24,34)35;1-14(13-20-22(24)16-9-3-5-11-18(16)30(20,27)28)7-6-12-19-21(23)15-8-2-4-10-17(15)29(19,25)26;1-3-19(23-13-1)15-21-9-5-17(6-10-21)18-7-11-22(12-8-18)16-20-4-2-14-24-20;1-4-7(5-2)6-3/h3-16,30H,1-2H3;2-13,24H,1H3;5-12,19-20H,1-4,13-16H2;4-6H2,1-3H3/q;;+2;/p-1
InChIKeyREQPYCRQYZOPQI-UHFFFAOYSA-M
XLogP8.49
TPSA260.37 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.73
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium?
The IUPAC name of 6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium (CID 90908506) is 6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium.
What is the SMILES notation for 6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium?
The canonical SMILES for 6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium is CC(C=CC=C1C(=O)c2ccccc2S1(=O)=O)=CC1=C([O-])c2ccccc2S1(=O)=O.CC[NH+](CC)CC.Cc1ccc2c(c1)S(=O)(=O)C(=CC=C(C=CC1=C([O-])c3ccc(C)cc3S1(=O)=O)c1ccncc1)C2=O.c1c[n+](CC2CCCO2)ccc1-c1cc[n+](CC2CCCO2)cc1.
What is the InChIKey of 6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium?
The InChIKey is REQPYCRQYZOPQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H21NO6S2.C22H16O6S2.C20H26N2O2.C6H15N/c1-17-3-7-21-25(15-17)36(32,33)23(27(21)30)9-5-19(20-11-13-29-14-12-20)6-10-24-28(31)22-8-4-18(2)16-26(22)37(24,34)35;1-14(13-20-22(24)16-9-3-5-11-18(16)30(20,27)28)7-6-12-19-21(23)15-8-2-4-10-17(15)29(19,25)26;1-3-19(23-13-1)15-21-9-5-17(6-10-21)18-7-11-22(12-8-18)16-20-4-2-14-24-20;1-4-7(5-2)6-3/h3-16,30H,1-2H3;2-13,24H,1H3;5-12,19-20H,1-4,13-16H2;4-6H2,1-3H3/q;;+2;/p-1.
What are the key properties of 6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium?
6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium has a molecular weight of 1398.73 g/mol, XLogP of 8.49, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[5-(6-methyl-1,1,3-trioxo-1-benzothiophen-2-ylidene)-3-pyridin-4-ylpenta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;2-[2-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(oxolan-2-ylmethyl)-4-[1-(oxolan-2-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium;triethylazanium is sourced from PubChem (CID 90908506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).