2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid

C21H36N6O6 — CID 12059667

IUPAC2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid
SMILESC/C(=N\CCN1CCN(CC/N=C(\C)C(=O)O)CCN(CC/N=C(\C)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C21H36N6O6/c1-16(19(28)29)22-4-7-25-10-12-26(8-5-23-17(2)20(30)31)14-15-27(13-11-25)9-6-24-18(3)21(32)33/h4-15H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/b22-16+,23-17+,24-18+
InChIKeyDENHLBHGMROLKH-GOQATJGESA-N
MW468.56 g/mol
LogP-0.46
Rot. Bonds12

About 2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid

2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid (PubChem CID 12059667) has the molecular formula C21H36N6O6 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid.

Molecular Properties

Compound Name2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid
PubChem CID12059667
Molecular FormulaC21H36N6O6
Molecular Weight468.56 g/mol
Exact Mass468.27
IUPAC Name2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid
SMILESC/C(=N\CCN1CCN(CC/N=C(\C)C(=O)O)CCN(CC/N=C(\C)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C21H36N6O6/c1-16(19(28)29)22-4-7-25-10-12-26(8-5-23-17(2)20(30)31)14-15-27(13-11-25)9-6-24-18(3)21(32)33/h4-15H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/b22-16+,23-17+,24-18+
InChIKeyDENHLBHGMROLKH-GOQATJGESA-N
XLogP-0.46
TPSA158.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid?
The IUPAC name of 2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid (CID 12059667) is 2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid.
What is the SMILES notation for 2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid?
The canonical SMILES for 2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid is C/C(=N\CCN1CCN(CC/N=C(\C)C(=O)O)CCN(CC/N=C(\C)C(=O)O)CC1)C(=O)O.
What is the InChIKey of 2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid?
The InChIKey is DENHLBHGMROLKH-GOQATJGESA-N. The full InChI is InChI=1S/C21H36N6O6/c1-16(19(28)29)22-4-7-25-10-12-26(8-5-23-17(2)20(30)31)14-15-27(13-11-25)9-6-24-18(3)21(32)33/h4-15H2,1-3H3,(H,28,29)(H,30,31)(H,32,33)/b22-16+,23-17+,24-18+.
What are the key properties of 2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid?
2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid has a molecular weight of 468.56 g/mol, XLogP of -0.46, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4,7-bis[2-(1-carboxyethylideneamino)ethyl]-1,4,7-triazonan-1-yl]ethylimino]propanoic acid is sourced from PubChem (CID 12059667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).