1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide

C18H18Br2N2O — CID 10694293

IUPAC1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide
SMILESCOc1ccc(C([n+]2ccccc2)[n+]2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C18H18N2O.2BrH/c1-21-17-10-8-16(9-11-17)18(19-12-4-2-5-13-19)20-14-6-3-7-15-20;;/h2-15,18H,1H3;2*1H/q+2;;/p-2
InChIKeySRUXWFZRUKNIRA-UHFFFAOYSA-L
MW438.16 g/mol
LogP-3.63
Rot. Bonds4

About 1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide

1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide (PubChem CID 10694293) has the molecular formula C18H18Br2N2O and a molecular weight of 438.16 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide
PubChem CID10694293
Molecular FormulaC18H18Br2N2O
Molecular Weight438.16 g/mol
Exact Mass435.98
IUPAC Name1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide
SMILESCOc1ccc(C([n+]2ccccc2)[n+]2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C18H18N2O.2BrH/c1-21-17-10-8-16(9-11-17)18(19-12-4-2-5-13-19)20-14-6-3-7-15-20;;/h2-15,18H,1H3;2*1H/q+2;;/p-2
InChIKeySRUXWFZRUKNIRA-UHFFFAOYSA-L
XLogP-3.63
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.16
LogP ≤ 5-3.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride
CID 175485719
1-[bis(4-methoxyphenyl)methyl]-4-phenylbenzene
CID 134976312
(4-methoxyphenyl)methanedithiol
CID 19893185
1-[fluoro-(4-methoxyphenyl)methyl]-4-methoxybenzene
CID 15206991
1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene
CID 132575101
1-bromo-2-[chloro-(4-methoxyphenyl)methyl]benzene
CID 63428732
[4-(4-methoxyphenyl)phenyl]-phenylmethanol
CID 141264274
1-methoxy-4-[(1R)-1-phenylprop-2-enyl]benzene
CID 102287060
1-fluoro-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 132919259
4-[1-(4-methoxyphenyl)ethyl]aniline
CID 11644284

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide?
The IUPAC name of 1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide (CID 10694293) is 1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide.
What is the SMILES notation for 1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide?
The canonical SMILES for 1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide is COc1ccc(C([n+]2ccccc2)[n+]2ccccc2)cc1.[Br-].[Br-].
What is the InChIKey of 1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide?
The InChIKey is SRUXWFZRUKNIRA-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H18N2O.2BrH/c1-21-17-10-8-16(9-11-17)18(19-12-4-2-5-13-19)20-14-6-3-7-15-20;;/h2-15,18H,1H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide?
1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide has a molecular weight of 438.16 g/mol, XLogP of -3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide is sourced from PubChem (CID 10694293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).