4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide

C48H44Br2N4O2 — CID 139247416

IUPAC4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(-c3c(OCCCC[n+]4ccc(-c5ccncc5)cc4)ccc4ccccc34)c(OCCCC[n+]3ccc(-c4ccncc4)cc3)ccc2c1
InChIInChI=1S/C48H44N4O2.2BrH/c1-3-11-43-41(9-1)13-15-45(53-35-7-5-29-51-31-21-39(22-32-51)37-17-25-49-26-18-37)47(43)48-44-12-4-2-10-42(44)14-16-46(48)54-36-8-6-30-52-33-23-40(24-34-52)38-19-27-50-28-20-38;;/h1-4,9-28,31-34H,5-8,29-30,35-36H2;2*1H/q+2;;/p-2
InChIKeyQZXGZNMXINRQRT-UHFFFAOYSA-L
MW868.71 g/mol
LogP4.09
Rot. Bonds15

About 4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide

4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide (PubChem CID 139247416) has the molecular formula C48H44Br2N4O2 and a molecular weight of 868.71 g/mol. Its IUPAC name is 4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide
PubChem CID139247416
Molecular FormulaC48H44Br2N4O2
Molecular Weight868.71 g/mol
Exact Mass866.18
IUPAC Name4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide
SMILES[Br-].[Br-].c1ccc2c(-c3c(OCCCC[n+]4ccc(-c5ccncc5)cc4)ccc4ccccc34)c(OCCCC[n+]3ccc(-c4ccncc4)cc3)ccc2c1
InChIInChI=1S/C48H44N4O2.2BrH/c1-3-11-43-41(9-1)13-15-45(53-35-7-5-29-51-31-21-39(22-32-51)37-17-25-49-26-18-37)47(43)48-44-12-4-2-10-42(44)14-16-46(48)54-36-8-6-30-52-33-23-40(24-34-52)38-19-27-50-28-20-38;;/h1-4,9-28,31-34H,5-8,29-30,35-36H2;2*1H/q+2;;/p-2
InChIKeyQZXGZNMXINRQRT-UHFFFAOYSA-L
XLogP4.09
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500868.71
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide with MolForge

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Related Compounds

1-[2-[4-[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]naphthalen-2-ol
CID 12008941
9-[10-(4-pyridin-4-ylpyridin-1-ium-1-yl)decyl]carbazole
CID 71416434
4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881
1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
CID 14219812
4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate
CID 11115178
1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide
CID 174776003
26,28-bis[3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 10772009
1-(2-pentoxynaphthalen-1-yl)naphthalen-2-ol
CID 58560218
2-[1-[2-[[4-[[1-[2-(2-hydroxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 169258581
2-[1-[2-(2-methoxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 144623852
2,3-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]quinoxaline dibromide
CID 11828307
2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-1-[2-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]naphthalen-1-yl]naphthalene
CID 12994979

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide?
The IUPAC name of 4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide (CID 139247416) is 4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide.
What is the SMILES notation for 4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide?
The canonical SMILES for 4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide is [Br-].[Br-].c1ccc2c(-c3c(OCCCC[n+]4ccc(-c5ccncc5)cc4)ccc4ccccc34)c(OCCCC[n+]3ccc(-c4ccncc4)cc3)ccc2c1.
What is the InChIKey of 4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide?
The InChIKey is QZXGZNMXINRQRT-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H44N4O2.2BrH/c1-3-11-43-41(9-1)13-15-45(53-35-7-5-29-51-31-21-39(22-32-51)37-17-25-49-26-18-37)47(43)48-44-12-4-2-10-42(44)14-16-46(48)54-36-8-6-30-52-33-23-40(24-34-52)38-19-27-50-28-20-38;;/h1-4,9-28,31-34H,5-8,29-30,35-36H2;2*1H/q+2;;/p-2.
What are the key properties of 4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide?
4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide has a molecular weight of 868.71 g/mol, XLogP of 4.09, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-yl-1-[4-[1-[2-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutyl]pyridin-1-ium dibromide is sourced from PubChem (CID 139247416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).