1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide

C11H30Br4N4O — CID 19755995

IUPAC1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide
SMILESBr.Br.Br.Br.OCC1CNCCCNCCNCCCN1
InChIInChI=1S/C11H26N4O.4BrH/c16-10-11-9-14-5-1-3-12-7-8-13-4-2-6-15-11;;;;/h11-16H,1-10H2;4*1H
InChIKeyNSOFWEFKPXUSJI-UHFFFAOYSA-N
MW554.00 g/mol
LogP0.81
Rot. Bonds1

About 1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide

1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide (PubChem CID 19755995) has the molecular formula C11H30Br4N4O and a molecular weight of 554.00 g/mol. Its IUPAC name is 1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide.

Molecular Properties

Compound Name1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide
PubChem CID19755995
Molecular FormulaC11H30Br4N4O
Molecular Weight554.00 g/mol
Exact Mass549.92
IUPAC Name1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide
SMILESBr.Br.Br.Br.OCC1CNCCCNCCNCCCN1
InChIInChI=1S/C11H26N4O.4BrH/c16-10-11-9-14-5-1-3-12-7-8-13-4-2-6-15-11;;;;/h11-16H,1-10H2;4*1H
InChIKeyNSOFWEFKPXUSJI-UHFFFAOYSA-N
XLogP0.81
TPSA68.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.00
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide?
The IUPAC name of 1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide (CID 19755995) is 1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide.
What is the SMILES notation for 1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide?
The canonical SMILES for 1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide is Br.Br.Br.Br.OCC1CNCCCNCCNCCCN1.
What is the InChIKey of 1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide?
The InChIKey is NSOFWEFKPXUSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N4O.4BrH/c16-10-11-9-14-5-1-3-12-7-8-13-4-2-6-15-11;;;;/h11-16H,1-10H2;4*1H.
What are the key properties of 1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide?
1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide has a molecular weight of 554.00 g/mol, XLogP of 0.81, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11-tetrazacyclotetradec-2-ylmethanol;tetrahydrobromide is sourced from PubChem (CID 19755995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).