1,5,9-triazacyclododecane;hydrobromide

C9H22BrN3 — CID 45051876

IUPAC1,5,9-triazacyclododecane;hydrobromide
SMILESBr.C1CNCCCNCCCNC1
InChIInChI=1S/C9H21N3.BrH/c1-4-10-6-2-8-12-9-3-7-11-5-1;/h10-12H,1-9H2;1H
InChIKeyTUZZFZUNNXRYCP-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.52
Rot. Bonds

About 1,5,9-triazacyclododecane;hydrobromide

1,5,9-triazacyclododecane;hydrobromide (PubChem CID 45051876) has the molecular formula C9H22BrN3 and a molecular weight of 252.20 g/mol. Its IUPAC name is 1,5,9-triazacyclododecane;hydrobromide.

Molecular Properties

Compound Name1,5,9-triazacyclododecane;hydrobromide
PubChem CID45051876
Molecular FormulaC9H22BrN3
Molecular Weight252.20 g/mol
Exact Mass251.10
IUPAC Name1,5,9-triazacyclododecane;hydrobromide
SMILESBr.C1CNCCCNCCCNC1
InChIInChI=1S/C9H21N3.BrH/c1-4-10-6-2-8-12-9-3-7-11-5-1;/h10-12H,1-9H2;1H
InChIKeyTUZZFZUNNXRYCP-UHFFFAOYSA-N
XLogP0.52
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5,9-triazacyclododecane;hydrobromide?
The IUPAC name of 1,5,9-triazacyclododecane;hydrobromide (CID 45051876) is 1,5,9-triazacyclododecane;hydrobromide.
What is the SMILES notation for 1,5,9-triazacyclododecane;hydrobromide?
The canonical SMILES for 1,5,9-triazacyclododecane;hydrobromide is Br.C1CNCCCNCCCNC1.
What is the InChIKey of 1,5,9-triazacyclododecane;hydrobromide?
The InChIKey is TUZZFZUNNXRYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3.BrH/c1-4-10-6-2-8-12-9-3-7-11-5-1;/h10-12H,1-9H2;1H.
What are the key properties of 1,5,9-triazacyclododecane;hydrobromide?
1,5,9-triazacyclododecane;hydrobromide has a molecular weight of 252.20 g/mol, XLogP of 0.52, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9-triazacyclododecane;hydrobromide is sourced from PubChem (CID 45051876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).