1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide

C34H58Br2N2 — CID 118708468

IUPAC1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
SMILESCCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCCCCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C34H58N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-27-35-29-23-25-33(31-35)34-26-24-30-36(32-34)28-22-20-18-16-14-12-10-8-6-4-2;;/h23-26,29-32H,3-22,27-28H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyJBSUFFAPQXFGEI-UHFFFAOYSA-L
MW654.66 g/mol
LogP3.78
Rot. Bonds23

About 1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide

1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide (PubChem CID 118708468) has the molecular formula C34H58Br2N2 and a molecular weight of 654.66 g/mol. Its IUPAC name is 1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
PubChem CID118708468
Molecular FormulaC34H58Br2N2
Molecular Weight654.66 g/mol
Exact Mass652.30
IUPAC Name1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
SMILESCCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCCCCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C34H58N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-27-35-29-23-25-33(31-35)34-26-24-30-36(32-34)28-22-20-18-16-14-12-10-8-6-4-2;;/h23-26,29-32H,3-22,27-28H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyJBSUFFAPQXFGEI-UHFFFAOYSA-L
XLogP3.78
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.66
LogP ≤ 53.78
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-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
The IUPAC name of 1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide (CID 118708468) is 1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide.
What is the SMILES notation for 1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
The canonical SMILES for 1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide is CCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCCCCCC)c2)c1.[Br-].[Br-].
What is the InChIKey of 1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
The InChIKey is JBSUFFAPQXFGEI-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H58N2.2BrH/c1-3-5-7-9-11-13-15-17-19-21-27-35-29-23-25-33(31-35)34-26-24-30-36(32-34)28-22-20-18-16-14-12-10-8-6-4-2;;/h23-26,29-32H,3-22,27-28H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide has a molecular weight of 654.66 g/mol, XLogP of 3.78, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(1-dodecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide is sourced from PubChem (CID 118708468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).