1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine

C66H122N4O8 — CID 121244730

IUPAC1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine
SMILESCCCCON1C(C(C)C)CC(Oc2cc(OC3CC(C(C)C)N(OCCCC)C(C(C)C)C3)c(OC3CC(C(C)C)N(OCCCC)C(C(C)C)C3)cc2OC2CC(C(C)C)N(OCCCC)C(C(C)C)C2)CC1C(C)C
InChIInChI=1S/C66H122N4O8/c1-21-25-29-71-67-55(43(5)6)33-51(34-56(67)44(7)8)75-63-41-65(77-53-37-59(47(13)14)69(73-31-27-23-3)60(38-53)48(15)16)66(78-54-39-61(49(17)18)70(74-32-28-24-4)62(40-54)50(19)20)42-64(63)76-52-35-57(45(9)10)68(72-30-26-22-2)58(36-52)46(11)12/h41-62H,21-40H2,1-20H3
InChIKeyXTBOCTRDGAZTGU-UHFFFAOYSA-N
MW1099.72 g/mol
LogP16.18
Rot. Bonds32

About 1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine

1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine (PubChem CID 121244730) has the molecular formula C66H122N4O8 and a molecular weight of 1099.72 g/mol. Its IUPAC name is 1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine.

Molecular Properties

Compound Name1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine
PubChem CID121244730
Molecular FormulaC66H122N4O8
Molecular Weight1099.72 g/mol
Exact Mass1098.93
IUPAC Name1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine
SMILESCCCCON1C(C(C)C)CC(Oc2cc(OC3CC(C(C)C)N(OCCCC)C(C(C)C)C3)c(OC3CC(C(C)C)N(OCCCC)C(C(C)C)C3)cc2OC2CC(C(C)C)N(OCCCC)C(C(C)C)C2)CC1C(C)C
InChIInChI=1S/C66H122N4O8/c1-21-25-29-71-67-55(43(5)6)33-51(34-56(67)44(7)8)75-63-41-65(77-53-37-59(47(13)14)69(73-31-27-23-3)60(38-53)48(15)16)66(78-54-39-61(49(17)18)70(74-32-28-24-4)62(40-54)50(19)20)42-64(63)76-52-35-57(45(9)10)68(72-30-26-22-2)58(36-52)46(11)12/h41-62H,21-40H2,1-20H3
InChIKeyXTBOCTRDGAZTGU-UHFFFAOYSA-N
XLogP16.18
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.72
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 139317414
CID 139317414
CID 129703118
CID 129703118
CID 121244731
CID 121244731
CID 121247840
CID 121247840
CID 121247876
CID 121247876
CID 121248094
CID 121248094
CID 121248224
CID 121248224
CID 129060293
CID 129060293
CID 129060294
CID 129060294
CID 129060363
CID 129060363
CID 129060414
CID 129060414
CID 139317101
CID 139317101

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine?
The IUPAC name of 1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine (CID 121244730) is 1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine.
What is the SMILES notation for 1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine?
The canonical SMILES for 1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine is CCCCON1C(C(C)C)CC(Oc2cc(OC3CC(C(C)C)N(OCCCC)C(C(C)C)C3)c(OC3CC(C(C)C)N(OCCCC)C(C(C)C)C3)cc2OC2CC(C(C)C)N(OCCCC)C(C(C)C)C2)CC1C(C)C.
What is the InChIKey of 1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine?
The InChIKey is XTBOCTRDGAZTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H122N4O8/c1-21-25-29-71-67-55(43(5)6)33-51(34-56(67)44(7)8)75-63-41-65(77-53-37-59(47(13)14)69(73-31-27-23-3)60(38-53)48(15)16)66(78-54-39-61(49(17)18)70(74-32-28-24-4)62(40-54)50(19)20)42-64(63)76-52-35-57(45(9)10)68(72-30-26-22-2)58(36-52)46(11)12/h41-62H,21-40H2,1-20H3.
What are the key properties of 1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine?
1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine has a molecular weight of 1099.72 g/mol, XLogP of 16.18, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,6-di(propan-2-yl)-4-[2,4,5-tris[[1-butoxy-2,6-di(propan-2-yl)piperidin-4-yl]oxy]phenoxy]piperidine is sourced from PubChem (CID 121244730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).