2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid

C20H28N4O8 — CID 177187775

IUPAC2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
SMILESCc1ccc(CC2CN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CCN2C(=O)O)cc1
InChIInChI=1S/C20H28N4O8/c1-14-2-4-15(5-3-14)12-16-13-23(19(29)30)9-8-21(17(25)26)6-7-22(18(27)28)10-11-24(16)20(31)32/h2-5,16H,6-13H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyQCHHLLWTDNKPDS-UHFFFAOYSA-N
MW452.46 g/mol
LogP1.84
Rot. Bonds2

About 2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid

2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid (PubChem CID 177187775) has the molecular formula C20H28N4O8 and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
PubChem CID177187775
Molecular FormulaC20H28N4O8
Molecular Weight452.46 g/mol
Exact Mass452.19
IUPAC Name2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
SMILESCc1ccc(CC2CN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CCN2C(=O)O)cc1
InChIInChI=1S/C20H28N4O8/c1-14-2-4-15(5-3-14)12-16-13-23(19(29)30)9-8-21(17(25)26)6-7-22(18(27)28)10-11-24(16)20(31)32/h2-5,16H,6-13H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyQCHHLLWTDNKPDS-UHFFFAOYSA-N
XLogP1.84
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid (CID 177187775) is 2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid is Cc1ccc(CC2CN(C(=O)O)CCN(C(=O)O)CCN(C(=O)O)CCN2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid?
The InChIKey is QCHHLLWTDNKPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O8/c1-14-2-4-15(5-3-14)12-16-13-23(19(29)30)9-8-21(17(25)26)6-7-22(18(27)28)10-11-24(16)20(31)32/h2-5,16H,6-13H2,1H3,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid?
2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid has a molecular weight of 452.46 g/mol, XLogP of 1.84, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid is sourced from PubChem (CID 177187775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).