N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline

C57H72N3+ — CID 177403971

IUPACN,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/c3cccc(/C=C/c4ccc(/C=C/c5ccc(N(CCCC)CCCC)cc5)cc4)[n+]3CCCC)cc2)cc1
InChIInChI=1S/C57H72N3/c1-6-11-43-58(44-12-7-2)54-37-31-52(32-38-54)29-23-48-19-25-50(26-20-48)35-41-56-17-16-18-57(60(56)47-15-10-5)42-36-51-27-21-49(22-28-51)24-30-53-33-39-55(40-34-53)59(45-13-8-3)46-14-9-4/h16-42H,6-15,43-47H2,1-5H3/q+1
InChIKeyAENBTIHOBFNMEF-UHFFFAOYSA-N
MW799.22 g/mol
LogP15.27
Rot. Bonds25

About N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline

N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline (PubChem CID 177403971) has the molecular formula C57H72N3+ and a molecular weight of 799.22 g/mol. Its IUPAC name is N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline
PubChem CID177403971
Molecular FormulaC57H72N3+
Molecular Weight799.22 g/mol
Exact Mass798.57
IUPAC NameN,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/c3cccc(/C=C/c4ccc(/C=C/c5ccc(N(CCCC)CCCC)cc5)cc4)[n+]3CCCC)cc2)cc1
InChIInChI=1S/C57H72N3/c1-6-11-43-58(44-12-7-2)54-37-31-52(32-38-54)29-23-48-19-25-50(26-20-48)35-41-56-17-16-18-57(60(56)47-15-10-5)42-36-51-27-21-49(22-28-51)24-30-53-33-39-55(40-34-53)59(45-13-8-3)46-14-9-4/h16-42H,6-15,43-47H2,1-5H3/q+1
InChIKeyAENBTIHOBFNMEF-UHFFFAOYSA-N
XLogP15.27
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.22
LogP ≤ 515.27
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 173386117
N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 6439243
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
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
2,4,6-tris[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]benzene-1,3,5-tricarbonitrile
CID 91322161
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
4-(dibutylamino)benzaldehyde
CID 605391
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
4-[2-[6-[2-[4-(dimethylamino)phenyl]ethenyl]-1-hexyl-5-methylpyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 123975977
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

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline?
The IUPAC name of N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline (CID 177403971) is N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline?
The canonical SMILES for N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline is CCCCN(CCCC)c1ccc(/C=C/c2ccc(/C=C/c3cccc(/C=C/c4ccc(/C=C/c5ccc(N(CCCC)CCCC)cc5)cc4)[n+]3CCCC)cc2)cc1.
What is the InChIKey of N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline?
The InChIKey is AENBTIHOBFNMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H72N3/c1-6-11-43-58(44-12-7-2)54-37-31-52(32-38-54)29-23-48-19-25-50(26-20-48)35-41-56-17-16-18-57(60(56)47-15-10-5)42-36-51-27-21-49(22-28-51)24-30-53-33-39-55(40-34-53)59(45-13-8-3)46-14-9-4/h16-42H,6-15,43-47H2,1-5H3/q+1.
What are the key properties of N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline?
N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline has a molecular weight of 799.22 g/mol, XLogP of 15.27, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline is sourced from PubChem (CID 177403971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).