2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C24H34N6O6 — CID 155351546

About 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 155351546) has the molecular formula C24H34N6O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 155351546
• Molecular Formula: C24H34N6O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.25
• IUPAC Name: 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(Cc2c3ccccc3cc[n+]2[O-])CC1
• InChI: InChI=1S/C24H34N6O6/c25-22(31)16-27-9-7-26(15-21-20-4-2-1-3-19(20)5-6-30(21)36)8-11-28(17-23(32)33)13-14-29(12-10-27)18-24(34)35/h1-6H,7-18H2,(H2,25,31)(H,32,33)(H,34,35)
• InChIKey: WBLYUTMCZFVGQB-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 157.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 155351546) is 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(Cc2c3ccccc3cc[n+]2[O-])CC1.

What is the InChIKey of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WBLYUTMCZFVGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O6/c25-22(31)16-27-9-7-26(15-21-20-4-2-1-3-19(20)5-6-30(21)36)8-11-28(17-23(32)33)13-14-29(12-10-27)18-24(34)35/h1-6H,7-18H2,(H2,25,31)(H,32,33)(H,34,35).

What are the key properties of 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 502.57 g/mol, XLogP of -1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 155351546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).