4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline

C58H93N2+ — CID 173386117

IUPAC4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(C=Cc2ccc(C=Cc3cc[n+](C)cc3)cc2)cc1
InChIInChI=1S/C58H93N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50-60(51-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)58-46-44-56(45-47-58)41-40-54-36-38-55(39-37-54)42-43-57-48-52-59(3)53-49-57/h36-49,52-53H,4-35,50-51H2,1-3H3/q+1
InChIKeyPACCUNUGVOYQLZ-UHFFFAOYSA-N
MW818.40 g/mol
LogP18.18
Rot. Bonds39

About 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline

4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline (PubChem CID 173386117) has the molecular formula C58H93N2+ and a molecular weight of 818.40 g/mol. Its IUPAC name is 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline.

Molecular Properties

Compound Name4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
PubChem CID173386117
Molecular FormulaC58H93N2+
Molecular Weight818.40 g/mol
Exact Mass817.73
IUPAC Name4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(C=Cc2ccc(C=Cc3cc[n+](C)cc3)cc2)cc1
InChIInChI=1S/C58H93N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50-60(51-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)58-46-44-56(45-47-58)41-40-54-36-38-55(39-37-54)42-43-57-48-52-59(3)53-49-57/h36-49,52-53H,4-35,50-51H2,1-3H3/q+1
InChIKeyPACCUNUGVOYQLZ-UHFFFAOYSA-N
XLogP18.18
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.40
LogP ≤ 518.18
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 6439243
4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 23276210
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 139198470
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride
CID 23276209
N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 157330184
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
CID 11586243
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline?
The IUPAC name of 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline (CID 173386117) is 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline.
What is the SMILES notation for 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline?
The canonical SMILES for 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(C=Cc2ccc(C=Cc3cc[n+](C)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline?
The InChIKey is PACCUNUGVOYQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H93N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50-60(51-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)58-46-44-56(45-47-58)41-40-54-36-38-55(39-37-54)42-43-57-48-52-59(3)53-49-57/h36-49,52-53H,4-35,50-51H2,1-3H3/q+1.
What are the key properties of 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline?
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline has a molecular weight of 818.40 g/mol, XLogP of 18.18, 39 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline is sourced from PubChem (CID 173386117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).