1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium

C24H30N2+2 — CID 72721466

IUPAC1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium
SMILESc1cc[n+](CCCCc2ccccc2CCCC[n+]2ccccc2)cc1
InChIInChI=1S/C24H30N2/c1-7-17-25(18-8-1)21-11-5-15-23-13-3-4-14-24(23)16-6-12-22-26-19-9-2-10-20-26/h1-4,7-10,13-14,17-20H,5-6,11-12,15-16,21-22H2/q+2
InChIKeyJKVBLWIKVFXTQD-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.31
Rot. Bonds10

About 1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium

1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium (PubChem CID 72721466) has the molecular formula C24H30N2+2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium
PubChem CID72721466
Molecular FormulaC24H30N2+2
Molecular Weight346.52 g/mol
Exact Mass346.24
IUPAC Name1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium
SMILESc1cc[n+](CCCCc2ccccc2CCCC[n+]2ccccc2)cc1
InChIInChI=1S/C24H30N2/c1-7-17-25(18-8-1)21-11-5-15-23-13-3-4-14-24(23)16-6-12-22-26-19-9-2-10-20-26/h1-4,7-10,13-14,17-20H,5-6,11-12,15-16,21-22H2/q+2
InChIKeyJKVBLWIKVFXTQD-UHFFFAOYSA-N
XLogP4.31
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.31
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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Related Compounds

4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
CID 24742848
3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
CID 72721368
1-docosylpyridin-1-ium;dodecylbenzene
CID 175305615
1-(8-pyridin-1-ium-1-yloctyl)pyridin-1-ium;bis(tetraphenylboranuide)
CID 88512061
1-[4-(4-butylphenyl)butyl]pyridin-1-ium
CID 157420340
2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
CID 72721468
2-(7-pyridin-1-ium-1-ylheptyl)isoquinolin-2-ium
CID 72724836
3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide
CID 24743015
1-(12-phenoxydodecyl)pyridin-1-ium
CID 102367182
1-(11-phenylselanylundecyl)pyridin-1-ium
CID 141493542
methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium
CID 158903666
2-(6-pyridin-1-ium-1-ylhexyl)-9H-pyrido[3,4-b]indol-2-ium
CID 46222449

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium?
The IUPAC name of 1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium (CID 72721466) is 1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium.
What is the SMILES notation for 1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium?
The canonical SMILES for 1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium is c1cc[n+](CCCCc2ccccc2CCCC[n+]2ccccc2)cc1.
What is the InChIKey of 1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium?
The InChIKey is JKVBLWIKVFXTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2/c1-7-17-25(18-8-1)21-11-5-15-23-13-3-4-14-24(23)16-6-12-22-26-19-9-2-10-20-26/h1-4,7-10,13-14,17-20H,5-6,11-12,15-16,21-22H2/q+2.
What are the key properties of 1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium?
1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium has a molecular weight of 346.52 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium is sourced from PubChem (CID 72721466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).