4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide

C37H63BrN2 — CID 175335240

IUPAC4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCCCCCN1C=CC(C=Cc2ccc(N(C)C)cc2)=CC1
InChIInChI=1S/C37H62N2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-39-33-30-36(31-34-39)25-24-35-26-28-37(29-27-35)38(2)3;/h24-31,33H,4-23,32,34H2,1-3H3;1H
InChIKeyZGZDWNYGMWKKIJ-UHFFFAOYSA-N
MW615.83 g/mol
LogP11.92
Rot. Bonds24

About 4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide

4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide (PubChem CID 175335240) has the molecular formula C37H63BrN2 and a molecular weight of 615.83 g/mol. Its IUPAC name is 4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide.

Molecular Properties

Compound Name4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide
PubChem CID175335240
Molecular FormulaC37H63BrN2
Molecular Weight615.83 g/mol
Exact Mass614.42
IUPAC Name4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCCCCCN1C=CC(C=Cc2ccc(N(C)C)cc2)=CC1
InChIInChI=1S/C37H62N2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-39-33-30-36(31-34-39)25-24-35-26-28-37(29-27-35)38(2)3;/h24-31,33H,4-23,32,34H2,1-3H3;1H
InChIKeyZGZDWNYGMWKKIJ-UHFFFAOYSA-N
XLogP11.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.83
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid
CID 72596297
4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]-N,N-dipropylaniline
CID 141046807
4-[4-[2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethenyl]-2H-pyridin-1-yl]butane-1-sulfonic acid
CID 90937590
3-[4-[4-[4-(dibutylamino)phenyl]buta-1,3-dienyl]-2H-pyridin-1-yl]propane-1-sulfonic acid
CID 72596277
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid
CID 90084578
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
4-[(E)-hept-1-enyl]-N,N-dimethylaniline
CID 101050911
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide?
The IUPAC name of 4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide (CID 175335240) is 4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide.
What is the SMILES notation for 4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide?
The canonical SMILES for 4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide is Br.CCCCCCCCCCCCCCCCCCCCCCN1C=CC(C=Cc2ccc(N(C)C)cc2)=CC1.
What is the InChIKey of 4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide?
The InChIKey is ZGZDWNYGMWKKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32-39-33-30-36(31-34-39)25-24-35-26-28-37(29-27-35)38(2)3;/h24-31,33H,4-23,32,34H2,1-3H3;1H.
What are the key properties of 4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide?
4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide has a molecular weight of 615.83 g/mol, XLogP of 11.92, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-docosyl-2H-pyridin-4-yl)ethenyl]-N,N-dimethylaniline;hydrobromide is sourced from PubChem (CID 175335240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).