4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid

C23H35N5O8 — CID 155464955

IUPAC4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
SMILESCNc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2C(=O)O)cc1
InChIInChI=1S/C23H35N5O8/c1-24-18-4-2-17(3-5-18)12-19-13-27(16-22(33)34)9-8-25(14-20(29)30)6-7-26(15-21(31)32)10-11-28(19)23(35)36/h2-5,19,24H,6-16H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyKBFLJCAEWYRYAI-UHFFFAOYSA-N
MW509.56 g/mol
LogP-0.21
Rot. Bonds9

About 4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid

4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (PubChem CID 155464955) has the molecular formula C23H35N5O8 and a molecular weight of 509.56 g/mol. Its IUPAC name is 4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.

Molecular Properties

Compound Name4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
PubChem CID155464955
Molecular FormulaC23H35N5O8
Molecular Weight509.56 g/mol
Exact Mass509.25
IUPAC Name4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid
SMILESCNc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2C(=O)O)cc1
InChIInChI=1S/C23H35N5O8/c1-24-18-4-2-17(3-5-18)12-19-13-27(16-22(33)34)9-8-25(14-20(29)30)6-7-26(15-21(31)32)10-11-28(19)23(35)36/h2-5,19,24H,6-16H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyKBFLJCAEWYRYAI-UHFFFAOYSA-N
XLogP-0.21
TPSA174.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
The IUPAC name of 4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid (CID 155464955) is 4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid.
What is the SMILES notation for 4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
The canonical SMILES for 4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is CNc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2C(=O)O)cc1.
What is the InChIKey of 4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
The InChIKey is KBFLJCAEWYRYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O8/c1-24-18-4-2-17(3-5-18)12-19-13-27(16-22(33)34)9-8-25(14-20(29)30)6-7-26(15-21(31)32)10-11-28(19)23(35)36/h2-5,19,24H,6-16H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid?
4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid has a molecular weight of 509.56 g/mol, XLogP of -0.21, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,10-tris(carboxymethyl)-2-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1-carboxylic acid is sourced from PubChem (CID 155464955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).