2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride

C23H49Cl2N3O — CID 10275977

IUPAC2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride
SMILESCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCN1.Cl.Cl
InChIInChI=1S/C23H47N3O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-21-23(27)26-20-15-18-24-17-13-14-19-25-22;;/h22,24-25H,2-21H2,1H3,(H,26,27);2*1H
InChIKeyNLGQAHFRNJWKDQ-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.77
Rot. Bonds12

About 2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride

2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride (PubChem CID 10275977) has the molecular formula C23H49Cl2N3O and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride.

Molecular Properties

Compound Name2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride
PubChem CID10275977
Molecular FormulaC23H49Cl2N3O
Molecular Weight454.57 g/mol
Exact Mass453.33
IUPAC Name2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride
SMILESCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCN1.Cl.Cl
InChIInChI=1S/C23H47N3O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-21-23(27)26-20-15-18-24-17-13-14-19-25-22;;/h22,24-25H,2-21H2,1H3,(H,26,27);2*1H
InChIKeyNLGQAHFRNJWKDQ-UHFFFAOYSA-N
XLogP5.77
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride?
The IUPAC name of 2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride (CID 10275977) is 2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride.
What is the SMILES notation for 2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride?
The canonical SMILES for 2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride is CCCCCCCCCCCCCC1CC(=O)NCCCNCCCCN1.Cl.Cl.
What is the InChIKey of 2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride?
The InChIKey is NLGQAHFRNJWKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N3O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-21-23(27)26-20-15-18-24-17-13-14-19-25-22;;/h22,24-25H,2-21H2,1H3,(H,26,27);2*1H.
What are the key properties of 2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride?
2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride has a molecular weight of 454.57 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tridecyl-1,5,9-triazacyclotridecan-4-one;dihydrochloride is sourced from PubChem (CID 10275977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).