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

C42H39N2O7S2+ — CID 90804002

IUPAC1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate
SMILESCC(C)(C)C#C[n+]1ccc(-c2cc[n+](C#CC(C)(C)C)cc2)cc1.COC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H26N2.C20H14O7S2/c1-21(2,3)11-17-23-13-7-19(8-14-23)20-9-15-24(16-10-20)18-12-22(4,5)6;1-27-12(10-17-19(21)13-6-2-4-8-15(13)28(17,23)24)11-18-20(22)14-7-3-5-9-16(14)29(18,25)26/h7-10,13-16H,1-6H3;2-11,21H,1H3/q+2;/p-1
InChIKeyYLOFMXCWGMMNMC-UHFFFAOYSA-M
MW747.91 g/mol
LogP5.23
Rot. Bonds4

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

1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate (PubChem CID 90804002) has the molecular formula C42H39N2O7S2+ and a molecular weight of 747.91 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate
PubChem CID90804002
Molecular FormulaC42H39N2O7S2+
Molecular Weight747.91 g/mol
Exact Mass747.22
IUPAC Name1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate
SMILESCC(C)(C)C#C[n+]1ccc(-c2cc[n+](C#CC(C)(C)C)cc2)cc1.COC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C22H26N2.C20H14O7S2/c1-21(2,3)11-17-23-13-7-19(8-14-23)20-9-15-24(16-10-20)18-12-22(4,5)6;1-27-12(10-17-19(21)13-6-2-4-8-15(13)28(17,23)24)11-18-20(22)14-7-3-5-9-16(14)29(18,25)26/h7-10,13-16H,1-6H3;2-11,21H,1H3/q+2;/p-1
InChIKeyYLOFMXCWGMMNMC-UHFFFAOYSA-M
XLogP5.23
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.91
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate?
The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate (CID 90804002) is 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate.
What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate?
The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate is CC(C)(C)C#C[n+]1ccc(-c2cc[n+](C#CC(C)(C)C)cc2)cc1.COC(=CC1=C([O-])c2ccccc2S1(=O)=O)C=C1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate?
The InChIKey is YLOFMXCWGMMNMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26N2.C20H14O7S2/c1-21(2,3)11-17-23-13-7-19(8-14-23)20-9-15-24(16-10-20)18-12-22(4,5)6;1-27-12(10-17-19(21)13-6-2-4-8-15(13)28(17,23)24)11-18-20(22)14-7-3-5-9-16(14)29(18,25)26/h7-10,13-16H,1-6H3;2-11,21H,1H3/q+2;/p-1.
What are the key properties of 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate?
1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate has a molecular weight of 747.91 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-ynyl)-4-[1-(3,3-dimethylbut-1-ynyl)pyridin-1-ium-4-yl]pyridin-1-ium;2-[2-methoxy-3-(1,1,3-trioxo-1-benzothiophen-2-ylidene)prop-1-enyl]-1,1-dioxo-1-benzothiophen-3-olate is sourced from PubChem (CID 90804002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).