1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium

C22H34N2+2 — CID 11202567

IUPAC1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium
SMILESc1cc[n+](CCCCCCCCCCCC[n+]2ccccc2)cc1
InChIInChI=1S/C22H34N2/c1(3-5-7-11-17-23-19-13-9-14-20-23)2-4-6-8-12-18-24-21-15-10-16-22-24/h9-10,13-16,19-22H,1-8,11-12,17-18H2/q+2
InChIKeyPJYVBMNAFDUKRW-UHFFFAOYSA-N
MW326.53 g/mol
LogP4.86
Rot. Bonds13

About 1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium

1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium (PubChem CID 11202567) has the molecular formula C22H34N2+2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium.

Molecular Properties

Compound Name1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium
PubChem CID11202567
Molecular FormulaC22H34N2+2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium
SMILESc1cc[n+](CCCCCCCCCCCC[n+]2ccccc2)cc1
InChIInChI=1S/C22H34N2/c1(3-5-7-11-17-23-19-13-9-14-20-23)2-4-6-8-12-18-24-21-15-10-16-22-24/h9-10,13-16,19-22H,1-8,11-12,17-18H2/q+2
InChIKeyPJYVBMNAFDUKRW-UHFFFAOYSA-N
XLogP4.86
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.86
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-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium?
The IUPAC name of 1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium (CID 11202567) is 1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium.
What is the SMILES notation for 1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium?
The canonical SMILES for 1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium is c1cc[n+](CCCCCCCCCCCC[n+]2ccccc2)cc1.
What is the InChIKey of 1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium?
The InChIKey is PJYVBMNAFDUKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2/c1(3-5-7-11-17-23-19-13-9-14-20-23)2-4-6-8-12-18-24-21-15-10-16-22-24/h9-10,13-16,19-22H,1-8,11-12,17-18H2/q+2.
What are the key properties of 1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium?
1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium has a molecular weight of 326.53 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium is sourced from PubChem (CID 11202567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).