1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol

C58H101NO3S — CID 67847320

IUPAC1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(C=Cc2ccc(S(=O)(=O)C(O)CCCCCCC)cc2)cc1
InChIInChI=1S/C58H101NO3S/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-36-39-52-59(53-40-37-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2)56-48-44-54(45-49-56)42-43-55-46-50-57(51-47-55)63(61,62)58(60)41-38-35-12-9-6-3/h42-51,58,60H,4-41,52-53H2,1-3H3
InChIKeyIHHDRAUQTWJVGB-UHFFFAOYSA-N
MW892.52 g/mol
LogP18.64
Rot. Bonds45

About 1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol

1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol (PubChem CID 67847320) has the molecular formula C58H101NO3S and a molecular weight of 892.52 g/mol. Its IUPAC name is 1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol.

Molecular Properties

Compound Name1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol
PubChem CID67847320
Molecular FormulaC58H101NO3S
Molecular Weight892.52 g/mol
Exact Mass891.75
IUPAC Name1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(C=Cc2ccc(S(=O)(=O)C(O)CCCCCCC)cc2)cc1
InChIInChI=1S/C58H101NO3S/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-36-39-52-59(53-40-37-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2)56-48-44-54(45-49-56)42-43-55-46-50-57(51-47-55)63(61,62)58(60)41-38-35-12-9-6-3/h42-51,58,60H,4-41,52-53H2,1-3H3
InChIKeyIHHDRAUQTWJVGB-UHFFFAOYSA-N
XLogP18.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.52
LogP ≤ 518.64
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol
CID 67773449
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CID 67772978
1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol
CID 67772116
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
6-[N-(6-hydroxyhexyl)-4-[2-(4-methylsulfonylphenyl)ethenyl]anilino]hexan-1-ol
CID 54060983
1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol
CID 67847329
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 173386117
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
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-didecyl-4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline;ethyl sulfate
CID 88596526

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol?
The IUPAC name of 1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol (CID 67847320) is 1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol.
What is the SMILES notation for 1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol?
The canonical SMILES for 1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)c1ccc(C=Cc2ccc(S(=O)(=O)C(O)CCCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol?
The InChIKey is IHHDRAUQTWJVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H101NO3S/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-36-39-52-59(53-40-37-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2)56-48-44-54(45-49-56)42-43-55-46-50-57(51-47-55)63(61,62)58(60)41-38-35-12-9-6-3/h42-51,58,60H,4-41,52-53H2,1-3H3.
What are the key properties of 1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol?
1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol has a molecular weight of 892.52 g/mol, XLogP of 18.64, 45 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]sulfonyloctan-1-ol is sourced from PubChem (CID 67847320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).