4-azulen-2-yl-1-benzylpyridin-1-ium

C22H18N+ — CID 139730887

IUPAC4-azulen-2-yl-1-benzylpyridin-1-ium
SMILESc1ccc(C[n+]2ccc(-c3cc4cccccc-4c3)cc2)cc1
InChIInChI=1S/C22H18N/c1-3-7-18(8-4-1)17-23-13-11-19(12-14-23)22-15-20-9-5-2-6-10-21(20)16-22/h1-16H,17H2/q+1
InChIKeyMIOBAFLCFRCXJO-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.79
Rot. Bonds3

About 4-azulen-2-yl-1-benzylpyridin-1-ium

4-azulen-2-yl-1-benzylpyridin-1-ium (PubChem CID 139730887) has the molecular formula C22H18N+ and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-azulen-2-yl-1-benzylpyridin-1-ium.

Molecular Properties

Compound Name4-azulen-2-yl-1-benzylpyridin-1-ium
PubChem CID139730887
Molecular FormulaC22H18N+
Molecular Weight296.39 g/mol
Exact Mass296.14
IUPAC Name4-azulen-2-yl-1-benzylpyridin-1-ium
SMILESc1ccc(C[n+]2ccc(-c3cc4cccccc-4c3)cc2)cc1
InChIInChI=1S/C22H18N/c1-3-7-18(8-4-1)17-23-13-11-19(12-14-23)22-15-20-9-5-2-6-10-21(20)16-22/h1-16H,17H2/q+1
InChIKeyMIOBAFLCFRCXJO-UHFFFAOYSA-N
XLogP4.79
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
1-benzyl-4-(3-methylphenyl)pyridin-1-ium
CID 139731998
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]-4-[1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 89253840
1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102266742
CID 139143907
CID 139143907
4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium
CID 162779030
1-benzyl-4-[1-[[2-[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate
CID 10819810
1-benzylpyridin-1-ium;copper
CID 175162288
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
2-[4-[1-[[3,5-bis[[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 118617596
1-benzylpyridin-1-ium;ethane
CID 90840399

Frequently Asked Questions

What is the IUPAC name of 4-azulen-2-yl-1-benzylpyridin-1-ium?
The IUPAC name of 4-azulen-2-yl-1-benzylpyridin-1-ium (CID 139730887) is 4-azulen-2-yl-1-benzylpyridin-1-ium.
What is the SMILES notation for 4-azulen-2-yl-1-benzylpyridin-1-ium?
The canonical SMILES for 4-azulen-2-yl-1-benzylpyridin-1-ium is c1ccc(C[n+]2ccc(-c3cc4cccccc-4c3)cc2)cc1.
What is the InChIKey of 4-azulen-2-yl-1-benzylpyridin-1-ium?
The InChIKey is MIOBAFLCFRCXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N/c1-3-7-18(8-4-1)17-23-13-11-19(12-14-23)22-15-20-9-5-2-6-10-21(20)16-22/h1-16H,17H2/q+1.
What are the key properties of 4-azulen-2-yl-1-benzylpyridin-1-ium?
4-azulen-2-yl-1-benzylpyridin-1-ium has a molecular weight of 296.39 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azulen-2-yl-1-benzylpyridin-1-ium is sourced from PubChem (CID 139730887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).