1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride

C11H28Cl4N4O2 — CID 172994714

IUPAC1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O=C(O)C1CNCCNCCCNCCNC1
InChIInChI=1S/C11H24N4O2.4ClH/c16-11(17)10-8-14-6-4-12-2-1-3-13-5-7-15-9-10;;;;/h10,12-15H,1-9H2,(H,16,17);4*1H
InChIKeyZIMSKAPSKIZXIX-UHFFFAOYSA-N
MW390.18 g/mol
LogP0.14
Rot. Bonds1

About 1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride

1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride (PubChem CID 172994714) has the molecular formula C11H28Cl4N4O2 and a molecular weight of 390.18 g/mol. Its IUPAC name is 1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride.

Molecular Properties

Compound Name1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride
PubChem CID172994714
Molecular FormulaC11H28Cl4N4O2
Molecular Weight390.18 g/mol
Exact Mass388.10
IUPAC Name1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O=C(O)C1CNCCNCCCNCCNC1
InChIInChI=1S/C11H24N4O2.4ClH/c16-11(17)10-8-14-6-4-12-2-1-3-13-5-7-15-9-10;;;;/h10,12-15H,1-9H2,(H,16,17);4*1H
InChIKeyZIMSKAPSKIZXIX-UHFFFAOYSA-N
XLogP0.14
TPSA85.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 50.14
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-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride?
The IUPAC name of 1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride (CID 172994714) is 1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride.
What is the SMILES notation for 1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride?
The canonical SMILES for 1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride is Cl.Cl.Cl.Cl.O=C(O)C1CNCCNCCCNCCNC1.
What is the InChIKey of 1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride?
The InChIKey is ZIMSKAPSKIZXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4O2.4ClH/c16-11(17)10-8-14-6-4-12-2-1-3-13-5-7-15-9-10;;;;/h10,12-15H,1-9H2,(H,16,17);4*1H.
What are the key properties of 1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride?
1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride has a molecular weight of 390.18 g/mol, XLogP of 0.14, 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-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride is sourced from PubChem (CID 172994714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).