1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide

C42H74Br2N2 — CID 118708474

IUPAC1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
SMILESCCCCCCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCCCCCCCCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C42H74N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-43-37-31-33-41(39-43)42-34-32-38-44(40-42)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h31-34,37-40H,3-30,35-36H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyRPYUEEMTHLWKHL-UHFFFAOYSA-L
MW766.88 g/mol
LogP6.90
Rot. Bonds31

About 1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide

1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide (PubChem CID 118708474) has the molecular formula C42H74Br2N2 and a molecular weight of 766.88 g/mol. Its IUPAC name is 1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
PubChem CID118708474
Molecular FormulaC42H74Br2N2
Molecular Weight766.88 g/mol
Exact Mass764.42
IUPAC Name1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
SMILESCCCCCCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCCCCCCCCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C42H74N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-43-37-31-33-41(39-43)42-34-32-38-44(40-42)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h31-34,37-40H,3-30,35-36H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyRPYUEEMTHLWKHL-UHFFFAOYSA-L
XLogP6.90
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.88
LogP ≤ 56.90
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-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
The IUPAC name of 1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide (CID 118708474) is 1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide.
What is the SMILES notation for 1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
The canonical SMILES for 1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide is CCCCCCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCCCCCCCCCC)c2)c1.[Br-].[Br-].
What is the InChIKey of 1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
The InChIKey is RPYUEEMTHLWKHL-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H74N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-43-37-31-33-41(39-43)42-34-32-38-44(40-42)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h31-34,37-40H,3-30,35-36H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide has a molecular weight of 766.88 g/mol, XLogP of 6.90, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-(1-hexadecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide is sourced from PubChem (CID 118708474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).