1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide

C32H54Br2N2 — CID 118708486

IUPAC1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
SMILESCCCCCCCCCCC[n+]1ccc(-c2ccc[n+](CCCCCCCCCCC)c2)cc1.[Br-].[Br-]
InChIInChI=1S/C32H54N2.2BrH/c1-3-5-7-9-11-13-15-17-19-25-33-28-23-31(24-29-33)32-22-21-27-34(30-32)26-20-18-16-14-12-10-8-6-4-2;;/h21-24,27-30H,3-20,25-26H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyOOUNUFKXVACYCN-UHFFFAOYSA-L
MW626.61 g/mol
LogP3.00
Rot. Bonds21

About 1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide

1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide (PubChem CID 118708486) has the molecular formula C32H54Br2N2 and a molecular weight of 626.61 g/mol. Its IUPAC name is 1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
PubChem CID118708486
Molecular FormulaC32H54Br2N2
Molecular Weight626.61 g/mol
Exact Mass624.27
IUPAC Name1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
SMILESCCCCCCCCCCC[n+]1ccc(-c2ccc[n+](CCCCCCCCCCC)c2)cc1.[Br-].[Br-]
InChIInChI=1S/C32H54N2.2BrH/c1-3-5-7-9-11-13-15-17-19-25-33-28-23-31(24-29-33)32-22-21-27-34(30-32)26-20-18-16-14-12-10-8-6-4-2;;/h21-24,27-30H,3-20,25-26H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyOOUNUFKXVACYCN-UHFFFAOYSA-L
XLogP3.00
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.61
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide?
The IUPAC name of 1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide (CID 118708486) is 1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide.
What is the SMILES notation for 1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide?
The canonical SMILES for 1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide is CCCCCCCCCCC[n+]1ccc(-c2ccc[n+](CCCCCCCCCCC)c2)cc1.[Br-].[Br-].
What is the InChIKey of 1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide?
The InChIKey is OOUNUFKXVACYCN-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H54N2.2BrH/c1-3-5-7-9-11-13-15-17-19-25-33-28-23-31(24-29-33)32-22-21-27-34(30-32)26-20-18-16-14-12-10-8-6-4-2;;/h21-24,27-30H,3-20,25-26H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide?
1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide has a molecular weight of 626.61 g/mol, XLogP of 3.00, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-undecyl-3-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium dibromide is sourced from PubChem (CID 118708486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).