4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid

C26H26N2O3S — CID 175300636

IUPAC4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid
SMILESCN(C)c1ccc(C=CC2=CC(C)(c3cccc4ccccc34)N(S(=O)(=O)O)C=C2)cc1
InChIInChI=1S/C26H26N2O3S/c1-26(25-10-6-8-22-7-4-5-9-24(22)25)19-21(17-18-28(26)32(29,30)31)12-11-20-13-15-23(16-14-20)27(2)3/h4-19H,1-3H3,(H,29,30,31)
InChIKeyWXHZZOHVEKJSKJ-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.39
Rot. Bonds5

About 4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid

4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid (PubChem CID 175300636) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid
PubChem CID175300636
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid
SMILESCN(C)c1ccc(C=CC2=CC(C)(c3cccc4ccccc34)N(S(=O)(=O)O)C=C2)cc1
InChIInChI=1S/C26H26N2O3S/c1-26(25-10-6-8-22-7-4-5-9-24(22)25)19-21(17-18-28(26)32(29,30)31)12-11-20-13-15-23(16-14-20)27(2)3/h4-19H,1-3H3,(H,29,30,31)
InChIKeyWXHZZOHVEKJSKJ-UHFFFAOYSA-N
XLogP5.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline
CID 14496853
N,N-dimethyl-4-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]aniline chloride
CID 14496852
4-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 159329200
N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline
CID 142050148
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-ethyl-2H-naphthalen-1-ol
CID 139949801
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 132506208
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid
CID 158045334
15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-16,16-dimethyl-14-oxa-11-azatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-13-one
CID 68570092
4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 153290921
[4-(dimethylamino)phenyl]-[(2S)-2-(2-hydroxynaphthalen-1-yl)-3,3-dimethyl-2H-indol-1-yl]methanone
CID 12060452

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid?
The IUPAC name of 4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid (CID 175300636) is 4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid.
What is the SMILES notation for 4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid?
The canonical SMILES for 4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid is CN(C)c1ccc(C=CC2=CC(C)(c3cccc4ccccc34)N(S(=O)(=O)O)C=C2)cc1.
What is the InChIKey of 4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid?
The InChIKey is WXHZZOHVEKJSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-26(25-10-6-8-22-7-4-5-9-24(22)25)19-21(17-18-28(26)32(29,30)31)12-11-20-13-15-23(16-14-20)27(2)3/h4-19H,1-3H3,(H,29,30,31).
What are the key properties of 4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid?
4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid has a molecular weight of 446.57 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(dimethylamino)phenyl]ethenyl]-2-methyl-2-naphthalen-1-ylpyridine-1-sulfonic acid is sourced from PubChem (CID 175300636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).