N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide

C35H57IN2 — CID 67809416

IUPACN,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(N(CC)CC)cc2)cc1.[I-]
InChIInChI=1S/C35H57N2.HI/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-36-31-28-34(29-32-36)23-22-33-24-26-35(27-25-33)37(5-2)6-3;/h22-29,31-32H,4-21,30H2,1-3H3;1H/q+1;/p-1
InChIKeyGADOUMJYKWCIOP-UHFFFAOYSA-M
MW632.76 g/mol
LogP7.26
Rot. Bonds22

About N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide

N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide (PubChem CID 67809416) has the molecular formula C35H57IN2 and a molecular weight of 632.76 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
PubChem CID67809416
Molecular FormulaC35H57IN2
Molecular Weight632.76 g/mol
Exact Mass632.36
IUPAC NameN,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(N(CC)CC)cc2)cc1.[I-]
InChIInChI=1S/C35H57N2.HI/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-36-31-28-34(29-32-36)23-22-33-24-26-35(27-25-33)37(5-2)6-3;/h22-29,31-32H,4-21,30H2,1-3H3;1H/q+1;/p-1
InChIKeyGADOUMJYKWCIOP-UHFFFAOYSA-M
XLogP7.26
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate
CID 70455978
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 158421229
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
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
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 75984107

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide?
The IUPAC name of N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide (CID 67809416) is N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide.
What is the SMILES notation for N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide?
The canonical SMILES for N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide is CCCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(N(CC)CC)cc2)cc1.[I-].
What is the InChIKey of N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide?
The InChIKey is GADOUMJYKWCIOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H57N2.HI/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-36-31-28-34(29-32-36)23-22-33-24-26-35(27-25-33)37(5-2)6-3;/h22-29,31-32H,4-21,30H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide?
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide has a molecular weight of 632.76 g/mol, XLogP of 7.26, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide is sourced from PubChem (CID 67809416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).