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

C36H62Br2N2 — CID 118708470

IUPAC1-dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
SMILESCCCCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCCCCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C36H62N2.2BrH/c1-3-5-7-9-11-13-15-16-18-20-22-24-30-38-32-26-28-36(34-38)35-27-25-31-37(33-35)29-23-21-19-17-14-12-10-8-6-4-2;;/h25-28,31-34H,3-24,29-30H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyXRTLBWCFSGIRMJ-UHFFFAOYSA-L
MW682.71 g/mol
LogP4.56
Rot. Bonds25

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

1-dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide (PubChem CID 118708470) has the molecular formula C36H62Br2N2 and a molecular weight of 682.71 g/mol. Its IUPAC name is 1-dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
PubChem CID118708470
Molecular FormulaC36H62Br2N2
Molecular Weight682.71 g/mol
Exact Mass680.33
IUPAC Name1-dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
SMILESCCCCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCCCCCC)c2)c1.[Br-].[Br-]
InChIInChI=1S/C36H62N2.2BrH/c1-3-5-7-9-11-13-15-16-18-20-22-24-30-38-32-26-28-36(34-38)35-27-25-31-37(33-35)29-23-21-19-17-14-12-10-8-6-4-2;;/h25-28,31-34H,3-24,29-30H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyXRTLBWCFSGIRMJ-UHFFFAOYSA-L
XLogP4.56
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.71
LogP ≤ 54.56
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-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
The IUPAC name of 1-dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide (CID 118708470) is 1-dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide.
What is the SMILES notation for 1-dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
The canonical SMILES for 1-dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide is CCCCCCCCCCCCCC[n+]1cccc(-c2ccc[n+](CCCCCCCCCCCC)c2)c1.[Br-].[Br-].
What is the InChIKey of 1-dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
The InChIKey is XRTLBWCFSGIRMJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H62N2.2BrH/c1-3-5-7-9-11-13-15-16-18-20-22-24-30-38-32-26-28-36(34-38)35-27-25-31-37(33-35)29-23-21-19-17-14-12-10-8-6-4-2;;/h25-28,31-34H,3-24,29-30H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide?
1-dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide has a molecular weight of 682.71 g/mol, XLogP of 4.56, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide is sourced from PubChem (CID 118708470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).