1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium

C26H26N2O+2 — CID 129061302

IUPAC1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCOc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H26N2O/c1-21-3-5-22(6-4-21)19-27-15-11-24(12-16-27)25-13-17-28(18-14-25)20-23-7-9-26(29-2)10-8-23/h3-18H,19-20H2,1-2H3/q+2
InChIKeyDEVMHWHXTCLNOE-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.34
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 129061302) has the molecular formula C26H26N2O+2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID129061302
Molecular FormulaC26H26N2O+2
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCOc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H26N2O/c1-21-3-5-22(6-4-21)19-27-15-11-24(12-16-27)25-13-17-28(18-14-25)20-23-7-9-26(29-2)10-8-23/h3-18H,19-20H2,1-2H3/q+2
InChIKeyDEVMHWHXTCLNOE-UHFFFAOYSA-N
XLogP4.34
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]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

4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 20519245
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
1-ethyl-4-methylbenzene;methane;1-methoxy-4-methylbenzene;1,4-xylene
CID 157430816
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
1-(113C)methoxy-4-methylbenzene
CID 166176950
1-methoxy-4-methylbenzene;propane
CID 142064987
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
4-pyridin-1-ium-4-yl-1-[[4-[4-[(4-pyridin-1-ium-4-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium
CID 102048437
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
1-ethyl-4-methoxybenzene;5-ethyl-2-methoxypyrimidine;1-methoxy-4-methylbenzene
CID 145386274
1-[(4-methoxyphenyl)methyl]-2,4-diphenylpyridin-1-ium
CID 3839300

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 129061302) is 1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium is COc1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is DEVMHWHXTCLNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O/c1-21-3-5-22(6-4-21)19-27-15-11-24(12-16-27)25-13-17-28(18-14-25)20-23-7-9-26(29-2)10-8-23/h3-18H,19-20H2,1-2H3/q+2.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 382.51 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 129061302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).