2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one

C22H46N8O — CID 101251965

IUPAC2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one
SMILESO=C1C2(CNCCNCCCNCCNC2)CC12CNCCNCCCNCCNC2
InChIInChI=1S/C22H46N8O/c31-20-21(16-27-11-7-23-3-1-4-24-8-12-28-17-21)15-22(20)18-29-13-9-25-5-2-6-26-10-14-30-19-22/h23-30H,1-19H2
InChIKeyHKKFAHBUTIJKGM-UHFFFAOYSA-N
MW438.67 g/mol
LogP-2.54
Rot. Bonds

About 2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one

2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one (PubChem CID 101251965) has the molecular formula C22H46N8O and a molecular weight of 438.67 g/mol. Its IUPAC name is 2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one.

Molecular Properties

Compound Name2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one
PubChem CID101251965
Molecular FormulaC22H46N8O
Molecular Weight438.67 g/mol
Exact Mass438.38
IUPAC Name2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one
SMILESO=C1C2(CNCCNCCCNCCNC2)CC12CNCCNCCCNCCNC2
InChIInChI=1S/C22H46N8O/c31-20-21(16-27-11-7-23-3-1-4-24-8-12-28-17-21)15-22(20)18-29-13-9-25-5-2-6-26-10-14-30-19-22/h23-30H,1-19H2
InChIKeyHKKFAHBUTIJKGM-UHFFFAOYSA-N
XLogP-2.54
TPSA113.31 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.67
LogP ≤ 5-2.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one?
The IUPAC name of 2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one (CID 101251965) is 2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one.
What is the SMILES notation for 2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one?
The canonical SMILES for 2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one is O=C1C2(CNCCNCCCNCCNC2)CC12CNCCNCCCNCCNC2.
What is the InChIKey of 2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one?
The InChIKey is HKKFAHBUTIJKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N8O/c31-20-21(16-27-11-7-23-3-1-4-24-8-12-28-17-21)15-22(20)18-29-13-9-25-5-2-6-26-10-14-30-19-22/h23-30H,1-19H2.
What are the key properties of 2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one?
2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one has a molecular weight of 438.67 g/mol, XLogP of -2.54, 0 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,9,12,18,21,25,28-octazadispiro[13.1.1316.114]triacontan-30-one is sourced from PubChem (CID 101251965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).