1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate

C65H118N4O8 — CID 19046713

IUPAC1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate
SMILESCCCCCCCCON1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)N(CC(CN1C(=O)C3(CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)OC13CCCCCCCCCCC3)OC(C)=O)C2=O
InChIInChI=1S/C65H118N4O8/c1-12-14-16-18-34-40-46-73-68-58(4,5)50-62(51-59(68,6)7)56(71)66(64(76-62)42-36-30-26-22-20-23-27-31-37-43-64)48-55(75-54(3)70)49-67-57(72)63(77-65(67)44-38-32-28-24-21-25-29-33-39-45-65)52-60(8,9)69(61(10,11)53-63)74-47-41-35-19-17-15-13-2/h55H,12-53H2,1-11H3
InChIKeyUTFBGQWSAYPFJN-UHFFFAOYSA-N
MW1083.68 g/mol
LogP16.01
Rot. Bonds21

About 1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate

1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate (PubChem CID 19046713) has the molecular formula C65H118N4O8 and a molecular weight of 1083.68 g/mol. Its IUPAC name is 1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate.

Molecular Properties

Compound Name1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate
PubChem CID19046713
Molecular FormulaC65H118N4O8
Molecular Weight1083.68 g/mol
Exact Mass1082.89
IUPAC Name1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate
SMILESCCCCCCCCON1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)N(CC(CN1C(=O)C3(CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)OC13CCCCCCCCCCC3)OC(C)=O)C2=O
InChIInChI=1S/C65H118N4O8/c1-12-14-16-18-34-40-46-73-68-58(4,5)50-62(51-59(68,6)7)56(71)66(64(76-62)42-36-30-26-22-20-23-27-31-37-43-64)48-55(75-54(3)70)49-67-57(72)63(77-65(67)44-38-32-28-24-21-25-29-33-39-45-65)52-60(8,9)69(61(10,11)53-63)74-47-41-35-19-17-15-13-2/h55H,12-53H2,1-11H3
InChIKeyUTFBGQWSAYPFJN-UHFFFAOYSA-N
XLogP16.01
TPSA110.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.68
LogP ≤ 516.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate?
The IUPAC name of 1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate (CID 19046713) is 1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate.
What is the SMILES notation for 1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate?
The canonical SMILES for 1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate is CCCCCCCCON1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)N(CC(CN1C(=O)C3(CC(C)(C)N(OCCCCCCCC)C(C)(C)C3)OC13CCCCCCCCCCC3)OC(C)=O)C2=O.
What is the InChIKey of 1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate?
The InChIKey is UTFBGQWSAYPFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H118N4O8/c1-12-14-16-18-34-40-46-73-68-58(4,5)50-62(51-59(68,6)7)56(71)66(64(76-62)42-36-30-26-22-20-23-27-31-37-43-64)48-55(75-54(3)70)49-67-57(72)63(77-65(67)44-38-32-28-24-21-25-29-33-39-45-65)52-60(8,9)69(61(10,11)53-63)74-47-41-35-19-17-15-13-2/h55H,12-53H2,1-11H3.
What are the key properties of 1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate?
1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate has a molecular weight of 1083.68 g/mol, XLogP of 16.01, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2,4,4-tetramethyl-3-octoxy-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propan-2-yl acetate is sourced from PubChem (CID 19046713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).