1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide

C24H35BrN2 — CID 71348914

IUPAC1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide
SMILESCCCCCCCCCCCC[n+]1ccc(C=Cc2ccncc2)cc1.[Br-]
InChIInChI=1S/C24H35N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-20-26-21-16-24(17-22-26)13-12-23-14-18-25-19-15-23;/h12-19,21-22H,2-11,20H2,1H3;1H/q+1;/p-1
InChIKeyZSQCBQNISLJPCZ-UHFFFAOYSA-M
MW431.46 g/mol
LogP3.46
Rot. Bonds13

About 1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide

1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide (PubChem CID 71348914) has the molecular formula C24H35BrN2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide.

Molecular Properties

Compound Name1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide
PubChem CID71348914
Molecular FormulaC24H35BrN2
Molecular Weight431.46 g/mol
Exact Mass430.20
IUPAC Name1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide
SMILESCCCCCCCCCCCC[n+]1ccc(C=Cc2ccncc2)cc1.[Br-]
InChIInChI=1S/C24H35N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-20-26-21-16-24(17-22-26)13-12-23-14-18-25-19-15-23;/h12-19,21-22H,2-11,20H2,1H3;1H/q+1;/p-1
InChIKeyZSQCBQNISLJPCZ-UHFFFAOYSA-M
XLogP3.46
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide?
The IUPAC name of 1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide (CID 71348914) is 1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide.
What is the SMILES notation for 1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide?
The canonical SMILES for 1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide is CCCCCCCCCCCC[n+]1ccc(C=Cc2ccncc2)cc1.[Br-].
What is the InChIKey of 1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide?
The InChIKey is ZSQCBQNISLJPCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H35N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-20-26-21-16-24(17-22-26)13-12-23-14-18-25-19-15-23;/h12-19,21-22H,2-11,20H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide?
1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide has a molecular weight of 431.46 g/mol, XLogP of 3.46, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide is sourced from PubChem (CID 71348914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).