[3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde

C68H89N3O15S — CID 172916804

IUPAC[3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde
SMILESC=CC(=O)OCCCCCCOc1ccc(OC2CCC(C(=O)Oc3ccc(OOCC4CCC(C(OO)c5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(CCCCCCCCO)c4nc5ccccc5s4)c3)CC2)cc1.C=O
InChIInChI=1S/C67H87N3O14S.CH2O/c1-3-63(72)78-45-19-11-9-17-43-76-55-31-27-52(28-32-55)65(83-75)51-25-23-50(24-26-51)49-80-84-61-40-39-59(47-54(61)48-68-70(41-15-7-5-6-8-16-42-71)67-69-60-21-13-14-22-62(60)85-67)82-66(74)53-29-33-57(34-30-53)81-58-37-35-56(36-38-58)77-44-18-10-12-20-46-79-64(73)4-2;1-2/h3-4,13-14,21-22,27-28,31-32,35-40,47-48,50-51,53,57,65,71,75H,1-2,5-12,15-20,23-26,29-30,33-34,41-46,49H2;1H2/b68-48+;
InChIKeyNOONSDWGZXRWBC-ATZAVQHDSA-N
MW1220.53 g/mol
LogP14.51
Rot. Bonds40

About [3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde

[3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde (PubChem CID 172916804) has the molecular formula C68H89N3O15S and a molecular weight of 1220.53 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde.

Molecular Properties

Compound Name[3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde
PubChem CID172916804
Molecular FormulaC68H89N3O15S
Molecular Weight1220.53 g/mol
Exact Mass1219.60
IUPAC Name[3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde
SMILESC=CC(=O)OCCCCCCOc1ccc(OC2CCC(C(=O)Oc3ccc(OOCC4CCC(C(OO)c5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(CCCCCCCCO)c4nc5ccccc5s4)c3)CC2)cc1.C=O
InChIInChI=1S/C67H87N3O14S.CH2O/c1-3-63(72)78-45-19-11-9-17-43-76-55-31-27-52(28-32-55)65(83-75)51-25-23-50(24-26-51)49-80-84-61-40-39-59(47-54(61)48-68-70(41-15-7-5-6-8-16-42-71)67-69-60-21-13-14-22-62(60)85-67)82-66(74)53-29-33-57(34-30-53)81-58-37-35-56(36-38-58)77-44-18-10-12-20-46-79-64(73)4-2;1-2/h3-4,13-14,21-22,27-28,31-32,35-40,47-48,50-51,53,57,65,71,75H,1-2,5-12,15-20,23-26,29-30,33-34,41-46,49H2;1H2/b68-48+;
InChIKeyNOONSDWGZXRWBC-ATZAVQHDSA-N
XLogP14.51
TPSA220.30 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds40
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001220.53
LogP ≤ 514.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde with MolForge

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[(E)-[1,3-benzothiazol-2-yl-[4-(2,2-diphenylacetyl)oxybutyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate
CID 154623915
10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate
CID 154623925
10-[1,3-benzothiazol-2-yl-[(E)-[2-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]-5-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexanecarbonyl]oxyphenyl]methylideneamino]amino]decyl 9H-fluorene-9-carboxylate
CID 154623973
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[2-[[1-(1,3-benzothiazol-2-yl)-13-hydroxytridecyl]iminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexanecarbonyl]oxyphenyl]peroxymethyl]cyclohexane-1-carboxylate
CID 154623938
[3-[(E)-[1,3-benzothiazol-2-yl(but-2-ynyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
CID 153475953
[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-ethylperoxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate;4-O-[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate
CID 172935249
[3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
CID 134410998
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 129146598
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(12-prop-2-enoyloxydodecoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187889
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate
CID 139537963
4-O-[3-[[1,3-benzothiazol-2-yl(2-phenoxyethyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 123723722
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 130417133

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde?
The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde (CID 172916804) is [3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde.
What is the SMILES notation for [3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde?
The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde is C=CC(=O)OCCCCCCOc1ccc(OC2CCC(C(=O)Oc3ccc(OOCC4CCC(C(OO)c5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N/N(CCCCCCCCO)c4nc5ccccc5s4)c3)CC2)cc1.C=O.
What is the InChIKey of [3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde?
The InChIKey is NOONSDWGZXRWBC-ATZAVQHDSA-N. The full InChI is InChI=1S/C67H87N3O14S.CH2O/c1-3-63(72)78-45-19-11-9-17-43-76-55-31-27-52(28-32-55)65(83-75)51-25-23-50(24-26-51)49-80-84-61-40-39-59(47-54(61)48-68-70(41-15-7-5-6-8-16-42-71)67-69-60-21-13-14-22-62(60)85-67)82-66(74)53-29-33-57(34-30-53)81-58-37-35-56(36-38-58)77-44-18-10-12-20-46-79-64(73)4-2;1-2/h3-4,13-14,21-22,27-28,31-32,35-40,47-48,50-51,53,57,65,71,75H,1-2,5-12,15-20,23-26,29-30,33-34,41-46,49H2;1H2/b68-48+;.
What are the key properties of [3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde?
[3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde has a molecular weight of 1220.53 g/mol, XLogP of 14.51, 40 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[1,3-benzothiazol-2-yl(8-hydroxyoctyl)hydrazinylidene]methyl]-4-[[4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]cyclohexyl]methylperoxy]phenyl] 4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]cyclohexane-1-carboxylate;formaldehyde is sourced from PubChem (CID 172916804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).