1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide

C46H82Br2N2 — CID 11354839

IUPAC1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCCCCCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C46H82N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-41-35-45(36-42-47)46-37-43-48(44-38-46)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h35-38,41-44H,3-34,39-40H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYDYWCRSQIYYNGG-UHFFFAOYSA-L
MW822.98 g/mol
LogP8.46
Rot. Bonds35

About 1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide

1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide (PubChem CID 11354839) has the molecular formula C46H82Br2N2 and a molecular weight of 822.98 g/mol. Its IUPAC name is 1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
PubChem CID11354839
Molecular FormulaC46H82Br2N2
Molecular Weight822.98 g/mol
Exact Mass820.48
IUPAC Name1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCCCCCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C46H82N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-41-35-45(36-42-47)46-37-43-48(44-38-46)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h35-38,41-44H,3-34,39-40H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyYDYWCRSQIYYNGG-UHFFFAOYSA-L
XLogP8.46
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.98
LogP ≤ 58.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide?
The IUPAC name of 1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide (CID 11354839) is 1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide.
What is the SMILES notation for 1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide?
The canonical SMILES for 1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide is CCCCCCCCCCCCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCCCCCCCCCCCC)cc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide?
The InChIKey is YDYWCRSQIYYNGG-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H82N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-41-35-45(36-42-47)46-37-43-48(44-38-46)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h35-38,41-44H,3-34,39-40H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide?
1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide has a molecular weight of 822.98 g/mol, XLogP of 8.46, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide is sourced from PubChem (CID 11354839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).