3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride

C28H46Cl2N6S4 — CID 11072400

IUPAC3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride
SMILESC[NH+]1CCC=C(c2nsnc2SCCCCCCCCCCCCSc2nsnc2C2=CCC[NH+](C)C2)C1.[Cl-].[Cl-]
InChIInChI=1S/C28H44N6S4.2ClH/c1-33-17-13-15-23(21-33)25-27(31-37-29-25)35-19-11-9-7-5-3-4-6-8-10-12-20-36-28-26(30-38-32-28)24-16-14-18-34(2)22-24;;/h15-16H,3-14,17-22H2,1-2H3;2*1H
InChIKeyRUCJYPLADBZCQA-UHFFFAOYSA-N
MW665.89 g/mol
LogP-1.21
Rot. Bonds17

About 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride

3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride (PubChem CID 11072400) has the molecular formula C28H46Cl2N6S4 and a molecular weight of 665.89 g/mol. Its IUPAC name is 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride.

Molecular Properties

Compound Name3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride
PubChem CID11072400
Molecular FormulaC28H46Cl2N6S4
Molecular Weight665.89 g/mol
Exact Mass664.20
IUPAC Name3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride
SMILESC[NH+]1CCC=C(c2nsnc2SCCCCCCCCCCCCSc2nsnc2C2=CCC[NH+](C)C2)C1.[Cl-].[Cl-]
InChIInChI=1S/C28H44N6S4.2ClH/c1-33-17-13-15-23(21-33)25-27(31-37-29-25)35-19-11-9-7-5-3-4-6-8-10-12-20-36-28-26(30-38-32-28)24-16-14-18-34(2)22-24;;/h15-16H,3-14,17-22H2,1-2H3;2*1H
InChIKeyRUCJYPLADBZCQA-UHFFFAOYSA-N
XLogP-1.21
TPSA60.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.89
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride?
The IUPAC name of 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride (CID 11072400) is 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride.
What is the SMILES notation for 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride?
The canonical SMILES for 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride is C[NH+]1CCC=C(c2nsnc2SCCCCCCCCCCCCSc2nsnc2C2=CCC[NH+](C)C2)C1.[Cl-].[Cl-].
What is the InChIKey of 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride?
The InChIKey is RUCJYPLADBZCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6S4.2ClH/c1-33-17-13-15-23(21-33)25-27(31-37-29-25)35-19-11-9-7-5-3-4-6-8-10-12-20-36-28-26(30-38-32-28)24-16-14-18-34(2)22-24;;/h15-16H,3-14,17-22H2,1-2H3;2*1H.
What are the key properties of 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride?
3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride has a molecular weight of 665.89 g/mol, XLogP of -1.21, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-4-[12-[[4-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]dodecylsulfanyl]-1,2,5-thiadiazole dichloride is sourced from PubChem (CID 11072400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).