O-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine

C38H55NO3S6 — CID 166830978

IUPACO-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine
SMILESCCCCSSC(OC(CCC(C)(C)SSC(OC(C)C)c1ccccc1)Cc1ccc(C(ON)SSC(C)C)cc1)c1ccccc1
InChIInChI=1S/C38H55NO3S6/c1-8-9-26-43-45-36(32-18-14-11-15-19-32)41-34(27-30-20-22-33(23-21-30)37(42-39)46-44-29(4)5)24-25-38(6,7)48-47-35(40-28(2)3)31-16-12-10-13-17-31/h10-23,28-29,34-37H,8-9,24-27,39H2,1-7H3
InChIKeyBRBJTKZPUHSUMW-UHFFFAOYSA-N
MW766.26 g/mol
LogP13.24
Rot. Bonds24

About O-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine

O-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine (PubChem CID 166830978) has the molecular formula C38H55NO3S6 and a molecular weight of 766.26 g/mol. Its IUPAC name is O-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine.

Molecular Properties

Compound NameO-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine
PubChem CID166830978
Molecular FormulaC38H55NO3S6
Molecular Weight766.26 g/mol
Exact Mass765.25
IUPAC NameO-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine
SMILESCCCCSSC(OC(CCC(C)(C)SSC(OC(C)C)c1ccccc1)Cc1ccc(C(ON)SSC(C)C)cc1)c1ccccc1
InChIInChI=1S/C38H55NO3S6/c1-8-9-26-43-45-36(32-18-14-11-15-19-32)41-34(27-30-20-22-33(23-21-30)37(42-39)46-44-29(4)5)24-25-38(6,7)48-47-35(40-28(2)3)31-16-12-10-13-17-31/h10-23,28-29,34-37H,8-9,24-27,39H2,1-7H3
InChIKeyBRBJTKZPUHSUMW-UHFFFAOYSA-N
XLogP13.24
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.26
LogP ≤ 513.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 O-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine?
The IUPAC name of O-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine (CID 166830978) is O-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine.
What is the SMILES notation for O-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine?
The canonical SMILES for O-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine is CCCCSSC(OC(CCC(C)(C)SSC(OC(C)C)c1ccccc1)Cc1ccc(C(ON)SSC(C)C)cc1)c1ccccc1.
What is the InChIKey of O-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine?
The InChIKey is BRBJTKZPUHSUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55NO3S6/c1-8-9-26-43-45-36(32-18-14-11-15-19-32)41-34(27-30-20-22-33(23-21-30)37(42-39)46-44-29(4)5)24-25-38(6,7)48-47-35(40-28(2)3)31-16-12-10-13-17-31/h10-23,28-29,34-37H,8-9,24-27,39H2,1-7H3.
What are the key properties of O-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine?
O-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine has a molecular weight of 766.26 g/mol, XLogP of 13.24, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[4-[2-[(butyldisulfanyl)-phenylmethoxy]-5-methyl-5-[[phenyl(propan-2-yloxy)methyl]disulfanyl]hexyl]phenyl]-(propan-2-yldisulfanyl)methyl]hydroxylamine is sourced from PubChem (CID 166830978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).