4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride

C25H55Cl3N4O — CID 10230361

IUPAC4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride
SMILESCCCCCCCCCCCCCC1CC(=O)NCCCNCCCNCCCN1.Cl.Cl.Cl
InChIInChI=1S/C25H52N4O.3ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-24-23-25(30)29-22-15-20-27-18-13-17-26-19-14-21-28-24;;;/h24,26-28H,2-23H2,1H3,(H,29,30);3*1H
InChIKeyLLSRDLKCWQXCQH-UHFFFAOYSA-N
MW534.10 g/mol
LogP5.78
Rot. Bonds12

About 4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride

4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride (PubChem CID 10230361) has the molecular formula C25H55Cl3N4O and a molecular weight of 534.10 g/mol. Its IUPAC name is 4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride.

Molecular Properties

Compound Name4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride
PubChem CID10230361
Molecular FormulaC25H55Cl3N4O
Molecular Weight534.10 g/mol
Exact Mass532.34
IUPAC Name4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride
SMILESCCCCCCCCCCCCCC1CC(=O)NCCCNCCCNCCCN1.Cl.Cl.Cl
InChIInChI=1S/C25H52N4O.3ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-24-23-25(30)29-22-15-20-27-18-13-17-26-19-14-21-28-24;;;/h24,26-28H,2-23H2,1H3,(H,29,30);3*1H
InChIKeyLLSRDLKCWQXCQH-UHFFFAOYSA-N
XLogP5.78
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.10
LogP ≤ 55.78
H-Bond Donors ≤ 54
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 4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride?
The IUPAC name of 4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride (CID 10230361) is 4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride.
What is the SMILES notation for 4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride?
The canonical SMILES for 4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride is CCCCCCCCCCCCCC1CC(=O)NCCCNCCCNCCCN1.Cl.Cl.Cl.
What is the InChIKey of 4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride?
The InChIKey is LLSRDLKCWQXCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N4O.3ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-24-23-25(30)29-22-15-20-27-18-13-17-26-19-14-21-28-24;;;/h24,26-28H,2-23H2,1H3,(H,29,30);3*1H.
What are the key properties of 4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride?
4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride has a molecular weight of 534.10 g/mol, XLogP of 5.78, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tridecyl-1,5,9,13-tetrazacyclohexadecan-2-one;trihydrochloride is sourced from PubChem (CID 10230361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).