(8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one

C30H60N4O — CID 162887400

IUPAC(8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCC/C=C/CCCCCCCCCCCC[C@H]1CC(=O)NCCCNCCCCNCCCN1
InChIInChI=1S/C30H60N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)34-27-20-25-32-23-18-17-22-31-24-19-26-33-29/h4-5,29,31-33H,2-3,6-28H2,1H3,(H,34,35)/b5-4+/t29-/m0/s1
InChIKeyFDTSEFAHSFJXIX-FOYDTYKNSA-N
MW492.84 g/mol
LogP6.24
Rot. Bonds15

About (8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one

(8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one (PubChem CID 162887400) has the molecular formula C30H60N4O and a molecular weight of 492.84 g/mol. Its IUPAC name is (8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one.

Molecular Properties

Compound Name(8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one
PubChem CID162887400
Molecular FormulaC30H60N4O
Molecular Weight492.84 g/mol
Exact Mass492.48
IUPAC Name(8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCC/C=C/CCCCCCCCCCCC[C@H]1CC(=O)NCCCNCCCCNCCCN1
InChIInChI=1S/C30H60N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)34-27-20-25-32-23-18-17-22-31-24-19-26-33-29/h4-5,29,31-33H,2-3,6-28H2,1H3,(H,34,35)/b5-4+/t29-/m0/s1
InChIKeyFDTSEFAHSFJXIX-FOYDTYKNSA-N
XLogP6.24
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one?
The IUPAC name of (8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one (CID 162887400) is (8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one.
What is the SMILES notation for (8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one?
The canonical SMILES for (8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one is CCC/C=C/CCCCCCCCCCCC[C@H]1CC(=O)NCCCNCCCCNCCCN1.
What is the InChIKey of (8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one?
The InChIKey is FDTSEFAHSFJXIX-FOYDTYKNSA-N. The full InChI is InChI=1S/C30H60N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)34-27-20-25-32-23-18-17-22-31-24-19-26-33-29/h4-5,29,31-33H,2-3,6-28H2,1H3,(H,34,35)/b5-4+/t29-/m0/s1.
What are the key properties of (8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one?
(8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one has a molecular weight of 492.84 g/mol, XLogP of 6.24, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[(E)-heptadec-13-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one is sourced from PubChem (CID 162887400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).