1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate

C45H43N2O6S2+ — CID 90839532

IUPAC1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate
SMILESC1=CC([n+]2ccc(-c3cc[n+](C4C=CCCC4)cc3)cc2)CCC1.CCC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H18O6S2.C22H26N2/c1-2-15(11-13-20-22(24)16-7-3-5-9-18(16)30(20,26)27)12-14-21-23(25)17-8-4-6-10-19(17)31(21,28)29;1-3-7-21(8-4-1)23-15-11-19(12-16-23)20-13-17-24(18-14-20)22-9-5-2-6-10-22/h3-14,24H,2H2,1H3;3,5,7,9,11-18,21-22H,1-2,4,6,8,10H2/q;+2/p-1
InChIKeyFUCDASCRBIIJIE-UHFFFAOYSA-M
MW771.98 g/mol
LogP7.44
Rot. Bonds7

About 1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate

1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate (PubChem CID 90839532) has the molecular formula C45H43N2O6S2+ and a molecular weight of 771.98 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate.

Molecular Properties

Compound Name1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate
PubChem CID90839532
Molecular FormulaC45H43N2O6S2+
Molecular Weight771.98 g/mol
Exact Mass771.26
IUPAC Name1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate
SMILESC1=CC([n+]2ccc(-c3cc[n+](C4C=CCCC4)cc3)cc2)CCC1.CCC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H18O6S2.C22H26N2/c1-2-15(11-13-20-22(24)16-7-3-5-9-18(16)30(20,26)27)12-14-21-23(25)17-8-4-6-10-19(17)31(21,28)29;1-3-7-21(8-4-1)23-15-11-19(12-16-23)20-13-17-24(18-14-20)22-9-5-2-6-10-22/h3-14,24H,2H2,1H3;3,5,7,9,11-18,21-22H,1-2,4,6,8,10H2/q;+2/p-1
InChIKeyFUCDASCRBIIJIE-UHFFFAOYSA-M
XLogP7.44
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.98
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate?
The IUPAC name of 1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate (CID 90839532) is 1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate.
What is the SMILES notation for 1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate?
The canonical SMILES for 1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate is C1=CC([n+]2ccc(-c3cc[n+](C4C=CCCC4)cc3)cc2)CCC1.CCC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate?
The InChIKey is FUCDASCRBIIJIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18O6S2.C22H26N2/c1-2-15(11-13-20-22(24)16-7-3-5-9-18(16)30(20,26)27)12-14-21-23(25)17-8-4-6-10-19(17)31(21,28)29;1-3-7-21(8-4-1)23-15-11-19(12-16-23)20-13-17-24(18-14-20)22-9-5-2-6-10-22/h3-14,24H,2H2,1H3;3,5,7,9,11-18,21-22H,1-2,4,6,8,10H2/q;+2/p-1.
What are the key properties of 1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate?
1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate has a molecular weight of 771.98 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-2-en-1-yl-4-(1-cyclohex-2-en-1-ylpyridin-1-ium-4-yl)pyridin-1-ium;2-[3-ethyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate is sourced from PubChem (CID 90839532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).