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

C28H55N3O — CID 20527054

IUPAC6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one
SMILESCCCCCCCCCCCCCCCCCCNC(CC)C1C(=O)NCCC/N=C\1C
InChIInChI=1S/C28H55N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30-26(5-2)27-25(3)29-23-21-24-31-28(27)32/h26-27,30H,4-24H2,1-3H3,(H,31,32)/b29-25-
InChIKeyJNFDPKQATSBDHC-GNVQSUKOSA-N
MW449.77 g/mol
LogP7.21
Rot. Bonds20

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

6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one (PubChem CID 20527054) has the molecular formula C28H55N3O and a molecular weight of 449.77 g/mol. Its IUPAC name is 6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one.

Molecular Properties

Compound Name6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one
PubChem CID20527054
Molecular FormulaC28H55N3O
Molecular Weight449.77 g/mol
Exact Mass449.43
IUPAC Name6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one
SMILESCCCCCCCCCCCCCCCCCCNC(CC)C1C(=O)NCCC/N=C\1C
InChIInChI=1S/C28H55N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30-26(5-2)27-25(3)29-23-21-24-31-28(27)32/h26-27,30H,4-24H2,1-3H3,(H,31,32)/b29-25-
InChIKeyJNFDPKQATSBDHC-GNVQSUKOSA-N
XLogP7.21
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.77
LogP ≤ 57.21
H-Bond Donors ≤ 52
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 6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one?
The IUPAC name of 6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one (CID 20527054) is 6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one.
What is the SMILES notation for 6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one?
The canonical SMILES for 6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one is CCCCCCCCCCCCCCCCCCNC(CC)C1C(=O)NCCC/N=C\1C.
What is the InChIKey of 6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one?
The InChIKey is JNFDPKQATSBDHC-GNVQSUKOSA-N. The full InChI is InChI=1S/C28H55N3O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-30-26(5-2)27-25(3)29-23-21-24-31-28(27)32/h26-27,30H,4-24H2,1-3H3,(H,31,32)/b29-25-.
What are the key properties of 6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one?
6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one has a molecular weight of 449.77 g/mol, XLogP of 7.21, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one is sourced from PubChem (CID 20527054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).