1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one

C30H62N4O — CID 10577160

IUPAC1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCNCCCN1C
InChIInChI=1S/C30H62N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)32-24-20-26-33(2)25-18-17-22-31-23-19-27-34(29)3/h29,31H,4-28H2,1-3H3,(H,32,35)
InChIKeyXPYNPQFOGVYWFK-UHFFFAOYSA-N
MW494.85 g/mol
LogP6.37
Rot. Bonds14

About 1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one

1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one (PubChem CID 10577160) has the molecular formula C30H62N4O and a molecular weight of 494.85 g/mol. Its IUPAC name is 1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one.

Molecular Properties

Compound Name1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one
PubChem CID10577160
Molecular FormulaC30H62N4O
Molecular Weight494.85 g/mol
Exact Mass494.49
IUPAC Name1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCNCCCN1C
InChIInChI=1S/C30H62N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)32-24-20-26-33(2)25-18-17-22-31-23-19-27-34(29)3/h29,31H,4-28H2,1-3H3,(H,32,35)
InChIKeyXPYNPQFOGVYWFK-UHFFFAOYSA-N
XLogP6.37
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The IUPAC name of 1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one (CID 10577160) is 1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one.
What is the SMILES notation for 1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The canonical SMILES for 1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one is CCCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCNCCCN1C.
What is the InChIKey of 1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The InChIKey is XPYNPQFOGVYWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)32-24-20-26-33(2)25-18-17-22-31-23-19-27-34(29)3/h29,31H,4-28H2,1-3H3,(H,32,35).
What are the key properties of 1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one has a molecular weight of 494.85 g/mol, XLogP of 6.37, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one is sourced from PubChem (CID 10577160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).