8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one

C28H55N3O — CID 54296789

IUPAC8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one
SMILESCCCCCCCCCCCCCCCCCCNCCCN1CCC/N=C(/C)CC1=O
InChIInChI=1S/C28H55N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-22-19-24-31-25-20-23-30-27(2)26-28(31)32/h29H,3-26H2,1-2H3/b30-27-
InChIKeySBIFTNZYNCBJBK-IKPAITLHSA-N
MW449.77 g/mol
LogP7.31
Rot. Bonds21

About 8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one

8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one (PubChem CID 54296789) has the molecular formula C28H55N3O and a molecular weight of 449.77 g/mol. Its IUPAC name is 8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one.

Molecular Properties

Compound Name8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one
PubChem CID54296789
Molecular FormulaC28H55N3O
Molecular Weight449.77 g/mol
Exact Mass449.43
IUPAC Name8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one
SMILESCCCCCCCCCCCCCCCCCCNCCCN1CCC/N=C(/C)CC1=O
InChIInChI=1S/C28H55N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-22-19-24-31-25-20-23-30-27(2)26-28(31)32/h29H,3-26H2,1-2H3/b30-27-
InChIKeySBIFTNZYNCBJBK-IKPAITLHSA-N
XLogP7.31
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.77
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one?
The IUPAC name of 8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one (CID 54296789) is 8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one.
What is the SMILES notation for 8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one?
The canonical SMILES for 8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one is CCCCCCCCCCCCCCCCCCNCCCN1CCC/N=C(/C)CC1=O.
What is the InChIKey of 8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one?
The InChIKey is SBIFTNZYNCBJBK-IKPAITLHSA-N. The full InChI is InChI=1S/C28H55N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-22-19-24-31-25-20-23-30-27(2)26-28(31)32/h29H,3-26H2,1-2H3/b30-27-.
What are the key properties of 8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one?
8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one has a molecular weight of 449.77 g/mol, XLogP of 7.31, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-[3-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1,5-diazocin-6-one is sourced from PubChem (CID 54296789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).