6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate

C54H92N2O4 — CID 102279109

IUPAC6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)OCCCCCCNCCCCCCCCCCCCNCCCCCCOC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C54H92N2O4/c1-51(2,3)45-37-43(38-46(41-45)52(4,5)6)49(57)59-35-29-23-21-27-33-55-31-25-19-17-15-13-14-16-18-20-26-32-56-34-28-22-24-30-36-60-50(58)44-39-47(53(7,8)9)42-48(40-44)54(10,11)12/h37-42,55-56H,13-36H2,1-12H3
InChIKeyRMYOOIRPZNJNTC-UHFFFAOYSA-N
MW833.34 g/mol
LogP14.09
Rot. Bonds29

About 6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate

6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate (PubChem CID 102279109) has the molecular formula C54H92N2O4 and a molecular weight of 833.34 g/mol. Its IUPAC name is 6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate
PubChem CID102279109
Molecular FormulaC54H92N2O4
Molecular Weight833.34 g/mol
Exact Mass832.71
IUPAC Name6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)OCCCCCCNCCCCCCCCCCCCNCCCCCCOC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C54H92N2O4/c1-51(2,3)45-37-43(38-46(41-45)52(4,5)6)49(57)59-35-29-23-21-27-33-55-31-25-19-17-15-13-14-16-18-20-26-32-56-34-28-22-24-30-36-60-50(58)44-39-47(53(7,8)9)42-48(40-44)54(10,11)12/h37-42,55-56H,13-36H2,1-12H3
InChIKeyRMYOOIRPZNJNTC-UHFFFAOYSA-N
XLogP14.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.34
LogP ≤ 514.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate with MolForge

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Related Compounds

propyl 3,5-ditert-butylbenzoate
CID 70182189
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
4-[4-[3,5-bis(2-methylpropanoyloxy)benzoyl]oxybutylamino]butyl 3,5-bis(2-methylpropanoyloxy)benzoate
CID 171051982
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
tridecyl 4-tert-butylbenzoate
CID 91724016
2-methoxyethyl 3-tert-butyl-5-chlorobenzoate
CID 171727915
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701
4-(2-phenylethylamino)butyl benzoate
CID 70832782
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
9-(2-hydroxyethylamino)nonyl 4-nonoxybenzoate
CID 176548799

Frequently Asked Questions

What is the IUPAC name of 6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate?
The IUPAC name of 6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate (CID 102279109) is 6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate.
What is the SMILES notation for 6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate?
The canonical SMILES for 6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate is CC(C)(C)c1cc(C(=O)OCCCCCCNCCCCCCCCCCCCNCCCCCCOC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate?
The InChIKey is RMYOOIRPZNJNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H92N2O4/c1-51(2,3)45-37-43(38-46(41-45)52(4,5)6)49(57)59-35-29-23-21-27-33-55-31-25-19-17-15-13-14-16-18-20-26-32-56-34-28-22-24-30-36-60-50(58)44-39-47(53(7,8)9)42-48(40-44)54(10,11)12/h37-42,55-56H,13-36H2,1-12H3.
What are the key properties of 6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate?
6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate has a molecular weight of 833.34 g/mol, XLogP of 14.09, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[12-[6-(3,5-ditert-butylbenzoyl)oxyhexylamino]dodecylamino]hexyl 3,5-ditert-butylbenzoate is sourced from PubChem (CID 102279109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).