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

C26H53N5O — CID 88752186

IUPAC7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one
SMILESCCCCCCCCCCCCNC(C)NCCNCCCC1C(=O)NCCC/N=C\1C
InChIInChI=1S/C26H53N5O/c1-4-5-6-7-8-9-10-11-12-13-18-29-24(3)30-22-21-27-17-14-16-25-23(2)28-19-15-20-31-26(25)32/h24-25,27,29-30H,4-22H2,1-3H3,(H,31,32)/b28-23-
InChIKeyAXCQZCMANWYBSF-NFFVHWSESA-N
MW451.74 g/mol
LogP4.40
Rot. Bonds20

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

7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one (PubChem CID 88752186) has the molecular formula C26H53N5O and a molecular weight of 451.74 g/mol. Its IUPAC name is 7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one.

Molecular Properties

Compound Name7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one
PubChem CID88752186
Molecular FormulaC26H53N5O
Molecular Weight451.74 g/mol
Exact Mass451.43
IUPAC Name7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one
SMILESCCCCCCCCCCCCNC(C)NCCNCCCC1C(=O)NCCC/N=C\1C
InChIInChI=1S/C26H53N5O/c1-4-5-6-7-8-9-10-11-12-13-18-29-24(3)30-22-21-27-17-14-16-25-23(2)28-19-15-20-31-26(25)32/h24-25,27,29-30H,4-22H2,1-3H3,(H,31,32)/b28-23-
InChIKeyAXCQZCMANWYBSF-NFFVHWSESA-N
XLogP4.40
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.74
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one?
The IUPAC name of 7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one (CID 88752186) is 7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one.
What is the SMILES notation for 7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one?
The canonical SMILES for 7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one is CCCCCCCCCCCCNC(C)NCCNCCCC1C(=O)NCCC/N=C\1C.
What is the InChIKey of 7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one?
The InChIKey is AXCQZCMANWYBSF-NFFVHWSESA-N. The full InChI is InChI=1S/C26H53N5O/c1-4-5-6-7-8-9-10-11-12-13-18-29-24(3)30-22-21-27-17-14-16-25-23(2)28-19-15-20-31-26(25)32/h24-25,27,29-30H,4-22H2,1-3H3,(H,31,32)/b28-23-.
What are the key properties of 7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one?
7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one has a molecular weight of 451.74 g/mol, XLogP of 4.40, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-[1-(dodecylamino)ethylamino]ethylamino]propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one is sourced from PubChem (CID 88752186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).