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

C31H64N4O — CID 10097795

IUPAC1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C
InChIInChI=1S/C31H64N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-29-31(36)32-23-20-26-33(2)24-18-19-25-34(3)27-21-28-35(30)4/h30H,5-29H2,1-4H3,(H,32,36)
InChIKeyGSMYBFYZGNCTTL-UHFFFAOYSA-N
MW508.88 g/mol
LogP6.71
Rot. Bonds14

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

1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one (PubChem CID 10097795) has the molecular formula C31H64N4O and a molecular weight of 508.88 g/mol. Its IUPAC name is 1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one.

Molecular Properties

Compound Name1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one
PubChem CID10097795
Molecular FormulaC31H64N4O
Molecular Weight508.88 g/mol
Exact Mass508.51
IUPAC Name1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C
InChIInChI=1S/C31H64N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-29-31(36)32-23-20-26-33(2)24-18-19-25-34(3)27-21-28-35(30)4/h30H,5-29H2,1-4H3,(H,32,36)
InChIKeyGSMYBFYZGNCTTL-UHFFFAOYSA-N
XLogP6.71
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.88
LogP ≤ 56.71
H-Bond Donors ≤ 51
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 1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The IUPAC name of 1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one (CID 10097795) is 1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one.
What is the SMILES notation for 1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The canonical SMILES for 1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one is CCCCCCCCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C.
What is the InChIKey of 1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The InChIKey is GSMYBFYZGNCTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-30-29-31(36)32-23-20-26-33(2)24-18-19-25-34(3)27-21-28-35(30)4/h30H,5-29H2,1-4H3,(H,32,36).
What are the key properties of 1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one has a molecular weight of 508.88 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,13-trimethyl-8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one is sourced from PubChem (CID 10097795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).