2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

C12H22N4O6 — CID 18457953

IUPAC2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESCC1CN(C(=O)O)CCN(C(=O)O)CCNCCN1C(=O)O
InChIInChI=1S/C12H22N4O6/c1-9-8-15(11(19)20)7-6-14(10(17)18)4-2-13-3-5-16(9)12(21)22/h9,13H,2-8H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyMFBHUKBGTQZVFU-UHFFFAOYSA-N
MW318.33 g/mol
LogP-0.08
Rot. Bonds

About 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid

2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (PubChem CID 18457953) has the molecular formula C12H22N4O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.

Molecular Properties

Compound Name2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
PubChem CID18457953
Molecular FormulaC12H22N4O6
Molecular Weight318.33 g/mol
Exact Mass318.15
IUPAC Name2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
SMILESCC1CN(C(=O)O)CCN(C(=O)O)CCNCCN1C(=O)O
InChIInChI=1S/C12H22N4O6/c1-9-8-15(11(19)20)7-6-14(10(17)18)4-2-13-3-5-16(9)12(21)22/h9,13H,2-8H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyMFBHUKBGTQZVFU-UHFFFAOYSA-N
XLogP-0.08
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The IUPAC name of 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid (CID 18457953) is 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid.
What is the SMILES notation for 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The canonical SMILES for 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is CC1CN(C(=O)O)CCN(C(=O)O)CCNCCN1C(=O)O.
What is the InChIKey of 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
The InChIKey is MFBHUKBGTQZVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O6/c1-9-8-15(11(19)20)7-6-14(10(17)18)4-2-13-3-5-16(9)12(21)22/h9,13H,2-8H2,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid?
2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid has a molecular weight of 318.33 g/mol, XLogP of -0.08, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid is sourced from PubChem (CID 18457953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).