3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

C50H78N3O3S+ — CID 140916815

IUPAC3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCCCCCCN(CCCCCCC)c1ccc(/C=C/c2cc[n+](CCCS(=O)(=O)O)c(/C=C/c3ccc(N(CCCCCC)CCCCCC)cc3)c2)cc1
InChIInChI=1S/C50H77N3O3S/c1-5-9-13-17-21-39-52(40-22-18-14-10-6-2)48-31-26-45(27-32-48)24-25-47-36-42-53(41-23-43-57(54,55)56)50(44-47)35-30-46-28-33-49(34-29-46)51(37-19-15-11-7-3)38-20-16-12-8-4/h24-36,42,44H,5-23,37-41,43H2,1-4H3/p+1
InChIKeyHEOYQXYGMYJXOE-UHFFFAOYSA-O
MW801.26 g/mol
LogP13.31
Rot. Bonds32

About 3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 140916815) has the molecular formula C50H78N3O3S+ and a molecular weight of 801.26 g/mol. Its IUPAC name is 3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID140916815
Molecular FormulaC50H78N3O3S+
Molecular Weight801.26 g/mol
Exact Mass800.58
IUPAC Name3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCCCCCCN(CCCCCCC)c1ccc(/C=C/c2cc[n+](CCCS(=O)(=O)O)c(/C=C/c3ccc(N(CCCCCC)CCCCCC)cc3)c2)cc1
InChIInChI=1S/C50H77N3O3S/c1-5-9-13-17-21-39-52(40-22-18-14-10-6-2)48-31-26-45(27-32-48)24-25-47-36-42-53(41-23-43-57(54,55)56)50(44-47)35-30-46-28-33-49(34-29-46)51(37-19-15-11-7-3)38-20-16-12-8-4/h24-36,42,44H,5-23,37-41,43H2,1-4H3/p+1
InChIKeyHEOYQXYGMYJXOE-UHFFFAOYSA-O
XLogP13.31
TPSA64.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.26
LogP ≤ 513.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 2733621
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
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 86344000
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 157330184
4-[4-[(Z)-1-cyano-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 10301848
3-[4-[2-[4-(dihexylamino)phenyl]ethenyl]-2H-pyridin-1-yl]propane-1-sulfonic acid
CID 72596297
1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol
CID 67847320
4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 21344053

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 140916815) is 3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is CCCCCCCN(CCCCCCC)c1ccc(/C=C/c2cc[n+](CCCS(=O)(=O)O)c(/C=C/c3ccc(N(CCCCCC)CCCCCC)cc3)c2)cc1.
What is the InChIKey of 3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is HEOYQXYGMYJXOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H77N3O3S/c1-5-9-13-17-21-39-52(40-22-18-14-10-6-2)48-31-26-45(27-32-48)24-25-47-36-42-53(41-23-43-57(54,55)56)50(44-47)35-30-46-28-33-49(34-29-46)51(37-19-15-11-7-3)38-20-16-12-8-4/h24-36,42,44H,5-23,37-41,43H2,1-4H3/p+1.
What are the key properties of 3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid?
3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 801.26 g/mol, XLogP of 13.31, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[4-(diheptylamino)phenyl]ethenyl]-2-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 140916815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).