1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium

C43H37N4S6+3 — CID 72587283

IUPAC1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESC[n+]1ccc(-c2cc[n+](Cc3ccc(CSC4=CSC(=C5SC=C(SCc6ccc(C[n+]7ccc(-c8ccncc8)cc7)cc6)S5)S4)cc3)cc2)cc1
InChIInChI=1S/C43H37N4S6/c1-45-20-12-37(13-21-45)39-16-24-47(25-17-39)27-33-4-8-35(9-5-33)29-49-41-31-51-43(53-41)42-50-30-40(52-42)48-28-34-6-2-32(3-7-34)26-46-22-14-38(15-23-46)36-10-18-44-19-11-36/h2-25,30-31H,26-29H2,1H3/q+3
InChIKeyKWGHXHLGGBJALH-UHFFFAOYSA-N
MW802.20 g/mol
LogP10.76
Rot. Bonds12

About 1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 72587283) has the molecular formula C43H37N4S6+3 and a molecular weight of 802.20 g/mol. Its IUPAC name is 1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID72587283
Molecular FormulaC43H37N4S6+3
Molecular Weight802.20 g/mol
Exact Mass801.13
IUPAC Name1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESC[n+]1ccc(-c2cc[n+](Cc3ccc(CSC4=CSC(=C5SC=C(SCc6ccc(C[n+]7ccc(-c8ccncc8)cc7)cc6)S5)S4)cc3)cc2)cc1
InChIInChI=1S/C43H37N4S6/c1-45-20-12-37(13-21-45)39-16-24-47(25-17-39)27-33-4-8-35(9-5-33)29-49-41-31-51-43(53-41)42-50-30-40(52-42)48-28-34-6-2-32(3-7-34)26-46-22-14-38(15-23-46)36-10-18-44-19-11-36/h2-25,30-31H,26-29H2,1H3/q+3
InChIKeyKWGHXHLGGBJALH-UHFFFAOYSA-N
XLogP10.76
TPSA24.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.20
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 72587283) is 1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is C[n+]1ccc(-c2cc[n+](Cc3ccc(CSC4=CSC(=C5SC=C(SCc6ccc(C[n+]7ccc(-c8ccncc8)cc7)cc6)S5)S4)cc3)cc2)cc1.
What is the InChIKey of 1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is KWGHXHLGGBJALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N4S6/c1-45-20-12-37(13-21-45)39-16-24-47(25-17-39)27-33-4-8-35(9-5-33)29-49-41-31-51-43(53-41)42-50-30-40(52-42)48-28-34-6-2-32(3-7-34)26-46-22-14-38(15-23-46)36-10-18-44-19-11-36/h2-25,30-31H,26-29H2,1H3/q+3.
What are the key properties of 1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 802.20 g/mol, XLogP of 10.76, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-[[4-[[2-[4-[[4-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methylsulfanyl]-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 72587283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).