1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid

C12H24N4O4 — CID 67225401

IUPAC1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid
SMILESO=C(O)C1CNCCNCC(C(=O)O)CNCCNC1
InChIInChI=1S/C12H24N4O4/c17-11(18)9-5-13-1-2-14-6-10(12(19)20)8-16-4-3-15-7-9/h9-10,13-16H,1-8H2,(H,17,18)(H,19,20)
InChIKeyVOYOFUQSYPNIRK-UHFFFAOYSA-N
MW288.35 g/mol
LogP-2.24
Rot. Bonds2

About 1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid

1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid (PubChem CID 67225401) has the molecular formula C12H24N4O4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid.

Molecular Properties

Compound Name1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid
PubChem CID67225401
Molecular FormulaC12H24N4O4
Molecular Weight288.35 g/mol
Exact Mass288.18
IUPAC Name1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid
SMILESO=C(O)C1CNCCNCC(C(=O)O)CNCCNC1
InChIInChI=1S/C12H24N4O4/c17-11(18)9-5-13-1-2-14-6-10(12(19)20)8-16-4-3-15-7-9/h9-10,13-16H,1-8H2,(H,17,18)(H,19,20)
InChIKeyVOYOFUQSYPNIRK-UHFFFAOYSA-N
XLogP-2.24
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.35
LogP ≤ 5-2.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid?
The IUPAC name of 1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid (CID 67225401) is 1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid.
What is the SMILES notation for 1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid?
The canonical SMILES for 1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid is O=C(O)C1CNCCNCC(C(=O)O)CNCCNC1.
What is the InChIKey of 1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid?
The InChIKey is VOYOFUQSYPNIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O4/c17-11(18)9-5-13-1-2-14-6-10(12(19)20)8-16-4-3-15-7-9/h9-10,13-16H,1-8H2,(H,17,18)(H,19,20).
What are the key properties of 1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid?
1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid has a molecular weight of 288.35 g/mol, XLogP of -2.24, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11-tetrazacyclotetradecane-6,13-dicarboxylic acid is sourced from PubChem (CID 67225401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).