2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline

C18H18N3+ — CID 101435227

IUPAC2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline
SMILESCc1cc(-[n+]2ccc(-c3ccncc3)cc2)c(C)cc1N
InChIInChI=1S/C18H18N3/c1-13-12-18(14(2)11-17(13)19)21-9-5-16(6-10-21)15-3-7-20-8-4-15/h3-12H,19H2,1-2H3/q+1
InChIKeyLXZUQFDNLVPYCC-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.22
Rot. Bonds2

About 2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline

2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline (PubChem CID 101435227) has the molecular formula C18H18N3+ and a molecular weight of 276.36 g/mol. Its IUPAC name is 2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline.

Molecular Properties

Compound Name2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline
PubChem CID101435227
Molecular FormulaC18H18N3+
Molecular Weight276.36 g/mol
Exact Mass276.15
IUPAC Name2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline
SMILESCc1cc(-[n+]2ccc(-c3ccncc3)cc2)c(C)cc1N
InChIInChI=1S/C18H18N3/c1-13-12-18(14(2)11-17(13)19)21-9-5-16(6-10-21)15-3-7-20-8-4-15/h3-12H,19H2,1-2H3/q+1
InChIKeyLXZUQFDNLVPYCC-UHFFFAOYSA-N
XLogP3.22
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-4-nitrophenyl)-4-pyridin-4-ylpyridin-1-ium;1-phenyl-4-pyridin-4-ylpyridin-1-ium;dichloride
CID 161096118
4,6-bis(4-pyridin-4-ylpyridin-1-ium-1-yl)pyrimidine
CID 101031911
1-methyl-4-pyridin-4-ylpyridin-1-ium;hydrochloride
CID 174834692
ethane;4-pyridin-4-ylpyridine
CID 142013036
1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 71078836
1-[[3,5-bis[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
CID 15758991
4-methylpyridine;4-pyridin-4-ylpyridine
CID 118057744
1-[(4-methylphenyl)methyl]-4-pyridin-4-ylpyridin-1-ium
CID 71342806
2,6-dibromo-4-pyridin-4-ylaniline
CID 156546882
gold;4-pyridin-4-ylpyridine
CID 159917709
4-[1-(2,4-dinitrophenyl)pyridin-1-ium-4-yl]-1-methylpyridin-1-ium;1-methyl-4-pyridin-4-ylpyridin-1-ium;trichloride
CID 158426643
1-[[3-bromo-5-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]-4-pyridin-4-ylpyridin-1-ium
CID 10842017

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline?
The IUPAC name of 2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline (CID 101435227) is 2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline.
What is the SMILES notation for 2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline?
The canonical SMILES for 2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline is Cc1cc(-[n+]2ccc(-c3ccncc3)cc2)c(C)cc1N.
What is the InChIKey of 2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline?
The InChIKey is LXZUQFDNLVPYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N3/c1-13-12-18(14(2)11-17(13)19)21-9-5-16(6-10-21)15-3-7-20-8-4-15/h3-12H,19H2,1-2H3/q+1.
What are the key properties of 2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline?
2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline has a molecular weight of 276.36 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)aniline is sourced from PubChem (CID 101435227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).