4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide

C41H69IN2 — CID 160525428

IUPAC4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(C=Cc2cc[n+](CCCC)cc2)cc1.[I-]
InChIInChI=1S/C41H69N2.HI/c1-4-7-10-12-14-16-18-20-22-24-35-43(36-25-23-21-19-17-15-13-11-8-5-2)41-30-28-39(29-31-41)26-27-40-32-37-42(38-33-40)34-9-6-3;/h26-33,37-38H,4-25,34-36H2,1-3H3;1H/q+1;/p-1
InChIKeyQUVBAALPQSMACB-UHFFFAOYSA-M
MW716.92 g/mol
LogP9.60
Rot. Bonds28

About 4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide

4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide (PubChem CID 160525428) has the molecular formula C41H69IN2 and a molecular weight of 716.92 g/mol. Its IUPAC name is 4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide.

Molecular Properties

Compound Name4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
PubChem CID160525428
Molecular FormulaC41H69IN2
Molecular Weight716.92 g/mol
Exact Mass716.45
IUPAC Name4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(C=Cc2cc[n+](CCCC)cc2)cc1.[I-]
InChIInChI=1S/C41H69N2.HI/c1-4-7-10-12-14-16-18-20-22-24-35-43(36-25-23-21-19-17-15-13-11-8-5-2)41-30-28-39(29-31-41)26-27-40-32-37-42(38-33-40)34-9-6-3;/h26-33,37-38H,4-25,34-36H2,1-3H3;1H/q+1;/p-1
InChIKeyQUVBAALPQSMACB-UHFFFAOYSA-M
XLogP9.60
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 59.60
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-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 157330184
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 6439243
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline
CID 91006183
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 173386117
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
N,N-dibutyl-4-[2-[1-[11-[11-[4-[2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]undecyldisulfanyl]undecyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 76565832
bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate
CID 70455978

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide?
The IUPAC name of 4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide (CID 160525428) is 4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide.
What is the SMILES notation for 4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide?
The canonical SMILES for 4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide is CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(C=Cc2cc[n+](CCCC)cc2)cc1.[I-].
What is the InChIKey of 4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide?
The InChIKey is QUVBAALPQSMACB-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H69N2.HI/c1-4-7-10-12-14-16-18-20-22-24-35-43(36-25-23-21-19-17-15-13-11-8-5-2)41-30-28-39(29-31-41)26-27-40-32-37-42(38-33-40)34-9-6-3;/h26-33,37-38H,4-25,34-36H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide?
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide has a molecular weight of 716.92 g/mol, XLogP of 9.60, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide is sourced from PubChem (CID 160525428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).