N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine

C38H36N4+2 — CID 11366064

IUPACN-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine
SMILESCN(c1ccccc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H36N4/c1-39(35-9-5-3-6-10-35)37-21-25-41(26-22-37)29-31-13-17-33(18-14-31)34-19-15-32(16-20-34)30-42-27-23-38(24-28-42)40(2)36-11-7-4-8-12-36/h3-28H,29-30H2,1-2H3/q+2
InChIKeyQYNHIQYRGMDBJW-UHFFFAOYSA-N
MW548.73 g/mol
LogP7.56
Rot. Bonds9

About N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine

N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine (PubChem CID 11366064) has the molecular formula C38H36N4+2 and a molecular weight of 548.73 g/mol. Its IUPAC name is N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine.

Molecular Properties

Compound NameN-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine
PubChem CID11366064
Molecular FormulaC38H36N4+2
Molecular Weight548.73 g/mol
Exact Mass548.29
IUPAC NameN-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine
SMILESCN(c1ccccc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H36N4/c1-39(35-9-5-3-6-10-35)37-21-25-41(26-22-37)29-31-13-17-33(18-14-31)34-19-15-32(16-20-34)30-42-27-23-38(24-28-42)40(2)36-11-7-4-8-12-36/h3-28H,29-30H2,1-2H3/q+2
InChIKeyQYNHIQYRGMDBJW-UHFFFAOYSA-N
XLogP7.56
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine 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

1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
CID 86276112
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
N-methyl-N-phenylaniline;N-methyl-4-phenyl-N-(4-phenylphenyl)aniline
CID 157333767
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
N-methyl-N-phenylaniline;1-methyl-4-(4-phenylphenyl)benzene;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene;1-methyl-4-[4-[4-(4-phenylphenyl)phenyl]phenyl]benzene
CID 157193805
1-[[4-[(1E,3E)-4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]buta-1,3-dienyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 86276093
ethane;bis(N-methyl-N-phenylaniline)
CID 160716887
4-azulen-2-yl-1-benzylpyridin-1-ium
CID 139730887
1-benzylpyridin-1-ium;ethane
CID 90840399
4-[4-(N-methylanilino)phenyl]aniline
CID 21015508
[4-(N-methylanilino)phenyl]methanol
CID 43121031
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine?
The IUPAC name of N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine (CID 11366064) is N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine.
What is the SMILES notation for N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine?
The canonical SMILES for N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine is CN(c1ccccc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine?
The InChIKey is QYNHIQYRGMDBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4/c1-39(35-9-5-3-6-10-35)37-21-25-41(26-22-37)29-31-13-17-33(18-14-31)34-19-15-32(16-20-34)30-42-27-23-38(24-28-42)40(2)36-11-7-4-8-12-36/h3-28H,29-30H2,1-2H3/q+2.
What are the key properties of N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine?
N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine has a molecular weight of 548.73 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[[4-[4-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine is sourced from PubChem (CID 11366064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).