2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one

C17H31N3O — CID 5387595

IUPAC2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one
SMILESCC/C=C\C/C=C\C1CC(=O)NCCCNCCCCN1
InChIInChI=1S/C17H31N3O/c1-2-3-4-5-6-10-16-15-17(21)20-14-9-12-18-11-7-8-13-19-16/h3-4,6,10,16,18-19H,2,5,7-9,11-15H2,1H3,(H,20,21)/b4-3-,10-6-
InChIKeyLUOMCXKCIGOCHI-YVCTXXAJSA-N
MW293.45 g/mol
LogP2.14
Rot. Bonds4

About 2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one

2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one (PubChem CID 5387595) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one.

Molecular Properties

Compound Name2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one
PubChem CID5387595
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one
SMILESCC/C=C\C/C=C\C1CC(=O)NCCCNCCCCN1
InChIInChI=1S/C17H31N3O/c1-2-3-4-5-6-10-16-15-17(21)20-14-9-12-18-11-7-8-13-19-16/h3-4,6,10,16,18-19H,2,5,7-9,11-15H2,1H3,(H,20,21)/b4-3-,10-6-
InChIKeyLUOMCXKCIGOCHI-YVCTXXAJSA-N
XLogP2.14
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one?
The IUPAC name of 2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one (CID 5387595) is 2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one.
What is the SMILES notation for 2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one?
The canonical SMILES for 2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one is CC/C=C\C/C=C\C1CC(=O)NCCCNCCCCN1.
What is the InChIKey of 2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one?
The InChIKey is LUOMCXKCIGOCHI-YVCTXXAJSA-N. The full InChI is InChI=1S/C17H31N3O/c1-2-3-4-5-6-10-16-15-17(21)20-14-9-12-18-11-7-8-13-19-16/h3-4,6,10,16,18-19H,2,5,7-9,11-15H2,1H3,(H,20,21)/b4-3-,10-6-.
What are the key properties of 2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one?
2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one has a molecular weight of 293.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one is sourced from PubChem (CID 5387595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).