4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride

C81H152Cl2N2 — CID 11804430

IUPAC4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)c1cc[n+](CCCCC[n+]2ccc(C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C81H152N2.2ClH/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-58-64-78(65-59-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80-68-74-82(75-69-80)72-62-57-63-73-83-76-70-81(71-77-83)79(66-60-55-51-47-43-39-35-31-27-23-19-15-11-7-3)67-61-56-52-48-44-40-36-32-28-24-20-16-12-8-4;;/h68-71,74-79H,5-67,72-73H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyUBJCPCNZPLHLGB-UHFFFAOYSA-L
MW1225.03 g/mol
LogP21.79
Rot. Bonds68

About 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride

4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride (PubChem CID 11804430) has the molecular formula C81H152Cl2N2 and a molecular weight of 1225.03 g/mol. Its IUPAC name is 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride.

Molecular Properties

Compound Name4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride
PubChem CID11804430
Molecular FormulaC81H152Cl2N2
Molecular Weight1225.03 g/mol
Exact Mass1223.13
IUPAC Name4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)c1cc[n+](CCCCC[n+]2ccc(C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C81H152N2.2ClH/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-58-64-78(65-59-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80-68-74-82(75-69-80)72-62-57-63-73-83-76-70-81(71-77-83)79(66-60-55-51-47-43-39-35-31-27-23-19-15-11-7-3)67-61-56-52-48-44-40-36-32-28-24-20-16-12-8-4;;/h68-71,74-79H,5-67,72-73H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyUBJCPCNZPLHLGB-UHFFFAOYSA-L
XLogP21.79
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds68
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.03
LogP ≤ 521.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride with MolForge

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Launch Full Analysis

Related Compounds

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4-propan-2-yl-1-undecylpyridin-1-ium
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icosan-10-ylbenzene
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hentriacontan-13-ylbenzene
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1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
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1-ethyl-4-undecan-4-ylbenzene
CID 14568440
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
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1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
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Frequently Asked Questions

What is the IUPAC name of 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride?
The IUPAC name of 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride (CID 11804430) is 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride.
What is the SMILES notation for 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride?
The canonical SMILES for 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)c1cc[n+](CCCCC[n+]2ccc(C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride?
The InChIKey is UBJCPCNZPLHLGB-UHFFFAOYSA-L. The full InChI is InChI=1S/C81H152N2.2ClH/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-58-64-78(65-59-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80-68-74-82(75-69-80)72-62-57-63-73-83-76-70-81(71-77-83)79(66-60-55-51-47-43-39-35-31-27-23-19-15-11-7-3)67-61-56-52-48-44-40-36-32-28-24-20-16-12-8-4;;/h68-71,74-79H,5-67,72-73H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride?
4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride has a molecular weight of 1225.03 g/mol, XLogP of 21.79, 68 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride is sourced from PubChem (CID 11804430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).