1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol

C33H51NO3S — CID 67773449

IUPAC1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol
SMILESCCCCCCCCCCC(O)S(=O)(=O)c1ccc(C=Cc2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C33H51NO3S/c1-4-7-10-11-12-13-14-15-16-33(35)38(36,37)32-25-21-30(22-26-32)18-17-29-19-23-31(24-20-29)34(27-8-5-2)28-9-6-3/h17-26,33,35H,4-16,27-28H2,1-3H3
InChIKeyOLULSCQWBGDULM-UHFFFAOYSA-N
MW541.84 g/mol
LogP8.89
Rot. Bonds20

About 1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol

1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol (PubChem CID 67773449) has the molecular formula C33H51NO3S and a molecular weight of 541.84 g/mol. Its IUPAC name is 1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol.

Molecular Properties

Compound Name1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol
PubChem CID67773449
Molecular FormulaC33H51NO3S
Molecular Weight541.84 g/mol
Exact Mass541.36
IUPAC Name1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol
SMILESCCCCCCCCCCC(O)S(=O)(=O)c1ccc(C=Cc2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C33H51NO3S/c1-4-7-10-11-12-13-14-15-16-33(35)38(36,37)32-25-21-30(22-26-32)18-17-29-19-23-31(24-20-29)34(27-8-5-2)28-9-6-3/h17-26,33,35H,4-16,27-28H2,1-3H3
InChIKeyOLULSCQWBGDULM-UHFFFAOYSA-N
XLogP8.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.84
LogP ≤ 58.89
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol?
The IUPAC name of 1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol (CID 67773449) is 1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol.
What is the SMILES notation for 1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol?
The canonical SMILES for 1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol is CCCCCCCCCCC(O)S(=O)(=O)c1ccc(C=Cc2ccc(N(CCCC)CCCC)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol?
The InChIKey is OLULSCQWBGDULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO3S/c1-4-7-10-11-12-13-14-15-16-33(35)38(36,37)32-25-21-30(22-26-32)18-17-29-19-23-31(24-20-29)34(27-8-5-2)28-9-6-3/h17-26,33,35H,4-16,27-28H2,1-3H3.
What are the key properties of 1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol?
1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol has a molecular weight of 541.84 g/mol, XLogP of 8.89, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(dibutylamino)phenyl]ethenyl]phenyl]sulfonylundecan-1-ol is sourced from PubChem (CID 67773449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).