[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

About [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

[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 (PubChem CID 172935249) has the molecular formula C68H85N3O17S and a molecular weight of 1248.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name	[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
PubChem CID	172935249
Molecular Formula	C68H85N3O17S
Molecular Weight	1248.50 g/mol
Exact Mass	1247.56
IUPAC Name	[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
SMILES	C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(=O)Oc3ccc(OOCC)c(/C=N/N(CCCCCC)c4nc5ccccc5s4)c3)CC2)cc1.C=CC(=O)OCCOC(=O)CCC(=O)Oc1ccc(OC(=O)C2CCC(C)CC2)cc1
InChI	InChI=1S/C45H57N3O9S.C23H28O8/c1-4-7-8-13-28-48(45-47-40-16-11-12-17-42(40)58-45)46-32-36-31-39(26-27-41(36)57-53-6-3)55-44(50)35-20-18-34(19-21-35)33-54-56-38-24-22-37(23-25-38)51-29-14-9-10-15-30-52-43(49)5-2;1-3-20(24)28-14-15-29-21(25)12-13-22(26)30-18-8-10-19(11-9-18)31-23(27)17-6-4-16(2)5-7-17/h5,11-12,16-17,22-27,31-32,34-35H,2,4,6-10,13-15,18-21,28-30,33H2,1,3H3;3,8-11,16-17H,1,4-7,12-15H2,2H3/b46-32+;
InChIKey	BBQQIMDXQBQPQQ-PBZXRTLXSA-N
XLogP	13.81
TPSA	232.44 Å²
H-Bond Donors
H-Bond Acceptors	21
Rotatable Bonds	36
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.50
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(=O)Oc3ccc(OOCC)c(/C=N/N(CCCCCC)c4nc5ccccc5s4)c3)CC2)cc1.C=CC(=O)OCCOC(=O)CCC(=O)Oc1ccc(OC(=O)C2CCC(C)CC2)cc1.

What is the InChIKey of [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?

The InChIKey is BBQQIMDXQBQPQQ-PBZXRTLXSA-N. The full InChI is InChI=1S/C45H57N3O9S.C23H28O8/c1-4-7-8-13-28-48(45-47-40-16-11-12-17-42(40)58-45)46-32-36-31-39(26-27-41(36)57-53-6-3)55-44(50)35-20-18-34(19-21-35)33-54-56-38-24-22-37(23-25-38)51-29-14-9-10-15-30-52-43(49)5-2;1-3-20(24)28-14-15-29-21(25)12-13-22(26)30-18-8-10-19(11-9-18)31-23(27)17-6-4-16(2)5-7-17/h5,11-12,16-17,22-27,31-32,34-35H,2,4,6-10,13-15,18-21,28-30,33H2,1,3H3;3,8-11,16-17H,1,4-7,12-15H2,2H3/b46-32+;.

What are the key properties of [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?

Where does this data come from?

All data for [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 is sourced from PubChem (CID 172935249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).