1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol

C52H60N6O4S — CID 59653633

IUPAC1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol
SMILESCCN(CC)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)c(OCC(O)CSCC(O)COc2cc(N(CC)CC)ccc2/C=N/N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C52H60N6O4S/c1-5-55(6-2)47-31-29-41(35-53-57(43-21-13-9-14-22-43)44-23-15-10-16-24-44)51(33-47)61-37-49(59)39-63-40-50(60)38-62-52-34-48(56(7-3)8-4)32-30-42(52)36-54-58(45-25-17-11-18-26-45)46-27-19-12-20-28-46/h9-36,49-50,59-60H,5-8,37-40H2,1-4H3/b53-35+,54-36+
InChIKeyWJHYRLZATLAHNF-ORCKUMSUSA-N
MW865.16 g/mol
LogP10.64
Rot. Bonds24

About 1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol

1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol (PubChem CID 59653633) has the molecular formula C52H60N6O4S and a molecular weight of 865.16 g/mol. Its IUPAC name is 1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol
PubChem CID59653633
Molecular FormulaC52H60N6O4S
Molecular Weight865.16 g/mol
Exact Mass864.44
IUPAC Name1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol
SMILESCCN(CC)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)c(OCC(O)CSCC(O)COc2cc(N(CC)CC)ccc2/C=N/N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C52H60N6O4S/c1-5-55(6-2)47-31-29-41(35-53-57(43-21-13-9-14-22-43)44-23-15-10-16-24-44)51(33-47)61-37-49(59)39-63-40-50(60)38-62-52-34-48(56(7-3)8-4)32-30-42(52)36-54-58(45-25-17-11-18-26-45)46-27-19-12-20-28-46/h9-36,49-50,59-60H,5-8,37-40H2,1-4H3/b53-35+,54-36+
InChIKeyWJHYRLZATLAHNF-ORCKUMSUSA-N
XLogP10.64
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.16
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol?
The IUPAC name of 1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol (CID 59653633) is 1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol is CCN(CC)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)c(OCC(O)CSCC(O)COc2cc(N(CC)CC)ccc2/C=N/N(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol?
The InChIKey is WJHYRLZATLAHNF-ORCKUMSUSA-N. The full InChI is InChI=1S/C52H60N6O4S/c1-5-55(6-2)47-31-29-41(35-53-57(43-21-13-9-14-22-43)44-23-15-10-16-24-44)51(33-47)61-37-49(59)39-63-40-50(60)38-62-52-34-48(56(7-3)8-4)32-30-42(52)36-54-58(45-25-17-11-18-26-45)46-27-19-12-20-28-46/h9-36,49-50,59-60H,5-8,37-40H2,1-4H3/b53-35+,54-36+.
What are the key properties of 1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol?
1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol has a molecular weight of 865.16 g/mol, XLogP of 10.64, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-3-[3-[5-(diethylamino)-2-[(E)-(diphenylhydrazinylidene)methyl]phenoxy]-2-hydroxypropyl]sulfanylpropan-2-ol is sourced from PubChem (CID 59653633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).