1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium

C23H21N2+ — CID 144994507

IUPAC1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium
SMILESc1ccc(Cn2ccc(-c3cc[n+](Cc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C23H21N2/c1-3-7-20(8-4-1)17-24-14-11-22(12-15-24)23-13-16-25(19-23)18-21-9-5-2-6-10-21/h1-16,19H,17-18H2/q+1
InChIKeyFSTJWIZXBMEKDX-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.54
Rot. Bonds5

About 1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium

1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium (PubChem CID 144994507) has the molecular formula C23H21N2+ and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium
PubChem CID144994507
Molecular FormulaC23H21N2+
Molecular Weight325.44 g/mol
Exact Mass325.17
IUPAC Name1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium
SMILESc1ccc(Cn2ccc(-c3cc[n+](Cc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C23H21N2/c1-3-7-20(8-4-1)17-24-14-11-22(12-15-24)23-13-16-25(19-23)18-21-9-5-2-6-10-21/h1-16,19H,17-18H2/q+1
InChIKeyFSTJWIZXBMEKDX-UHFFFAOYSA-N
XLogP4.54
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(4-bromophenyl)pyrrole
CID 175317856
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
4-azulen-2-yl-1-benzylpyridin-1-ium
CID 139730887
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-[[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
CID 139143907
CID 139143907
1-[(4-chlorophenyl)methyl]-3-(4-phenylmethoxyphenyl)pyrrole
CID 141148615
1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102266742
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzyl-4-(3-methylphenyl)pyridin-1-ium
CID 139731998
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
bis(1-benzylpyridin-1-ium);tetrachlorocopper(2-)
CID 171716508

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium?
The IUPAC name of 1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium (CID 144994507) is 1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium.
What is the SMILES notation for 1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium?
The canonical SMILES for 1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium is c1ccc(Cn2ccc(-c3cc[n+](Cc4ccccc4)cc3)c2)cc1.
What is the InChIKey of 1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium?
The InChIKey is FSTJWIZXBMEKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2/c1-3-7-20(8-4-1)17-24-14-11-22(12-15-24)23-13-16-25(19-23)18-21-9-5-2-6-10-21/h1-16,19H,17-18H2/q+1.
What are the key properties of 1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium?
1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium has a molecular weight of 325.44 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1-benzylpyrrol-3-yl)pyridin-1-ium is sourced from PubChem (CID 144994507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).