1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium

C26H32N4+2 — CID 102047989

IUPAC1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESc1ccn(CCCC[n+]2ccc(-c3cc[n+](CCCCn4cccc4)cc3)cc2)c1
InChIInChI=1S/C26H32N4/c1-2-14-27(13-1)17-5-7-19-29-21-9-25(10-22-29)26-11-23-30(24-12-26)20-8-6-18-28-15-3-4-16-28/h1-4,9-16,21-24H,5-8,17-20H2/q+2
InChIKeyRDWFBIBGEPUWQV-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.49
Rot. Bonds11

About 1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium

1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 102047989) has the molecular formula C26H32N4+2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID102047989
Molecular FormulaC26H32N4+2
Molecular Weight400.57 g/mol
Exact Mass400.26
IUPAC Name1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESc1ccn(CCCC[n+]2ccc(-c3cc[n+](CCCCn4cccc4)cc3)cc2)c1
InChIInChI=1S/C26H32N4/c1-2-14-27(13-1)17-5-7-19-29-21-9-25(10-22-29)26-11-23-30(24-12-26)20-8-6-18-28-15-3-4-16-28/h1-4,9-16,21-24H,5-8,17-20H2/q+2
InChIKeyRDWFBIBGEPUWQV-UHFFFAOYSA-N
XLogP4.49
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine
CID 18721050
2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine
CID 102410007
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride
CID 11734241
1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 101013957
5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine
CID 21350961
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
trimethyl-[3-[4-[1-[3-(trimethylazaniumyl)propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]azanium
CID 71336311
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
4-pyridin-4-yl-1-[6-(4-pyridin-4-ylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium
CID 11006947
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 102047989) is 1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium is c1ccn(CCCC[n+]2ccc(-c3cc[n+](CCCCn4cccc4)cc3)cc2)c1.
What is the InChIKey of 1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is RDWFBIBGEPUWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4/c1-2-14-27(13-1)17-5-7-19-29-21-9-25(10-22-29)26-11-23-30(24-12-26)20-8-6-18-28-15-3-4-16-28/h1-4,9-16,21-24H,5-8,17-20H2/q+2.
What are the key properties of 1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium?
1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 400.57 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 102047989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).